Mercurial > repos > galaxyp > openms_idposteriorerrorprobability
comparison test-data/examples/simulation/contaminants.csv @ 18:6daaa75ccb99 draft
"planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 6e7368b7f178fbd1f08c28eea1b538add6943a65-dirty"
| author | galaxyp |
|---|---|
| date | Sun, 13 Dec 2020 15:03:50 +0000 |
| parents | |
| children |
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| 17:6f6c1cb968a0 | 18:6daaa75ccb99 |
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| 1 ## This file contains the contaminants added to the LC/MS map | |
| 2 ## All contaminants will be added! | |
| 3 ## | |
| 4 ## Valid column entries (separate by comma): | |
| 5 ## Name: compound name, quote commata! | |
| 6 ## SumFormula: sum formula parsable by EmpiricalFormula class (see OpenMS docu - explicit isotopes are supported, e.g. "(2)H" ). | |
| 7 ## Explicit charges are NOT allowed, e.g. no '+' signs please | |
| 8 ## RTStart, RTEnd: RT interval in seconds | |
| 9 ## Charge: any positive integer, usually between 1 and 4 | |
| 10 ## ProfileShape: rec, gauss | |
| 11 ## IonSource: valid names: ESI, MALDI, ALL; during simulation contaminant is included depending on ionization type | |
| 12 ## | |
| 13 ## COLUMNS: | |
| 14 ## Name, SumFormula, RT_start, RT_end, Intensity, Charge, ProfileShape, IonSource | |
| 15 ## | |
| 16 ## | |
| 17 ## Example: | |
| 18 ## something, (12)C5(1)H12(16)O3, 1200, 1300, 10, 1, gauss, ESI | |
| 19 ## "something with, comma", C7H12O3, 200, 400, 123, 2, rec, ALL | |
| 20 ## compound 3, C17H12O3, 1000, 1100, 75, 1, gauss, MALDI | |
| 21 | |
| 22 "Methanol", CH3OH, 1622.67007796, 1636.41953782, 9.2213957831, 1, rec, ESI | |
| 23 "ACN", CH3CN, 124.649458627, 214.635926495, 2.16273553493, 1, gauss, ESI | |
| 24 "ACN", CH3CN, 1898.59871684, 1907.43645208, 5.83229369713, 1, gauss, ESI | |
| 25 "PEG", C2H4OH2O, 248.114284788, 408.870937779, 26.5073181419, 1, gauss, ESI | |
| 26 "ACN", CH3CN, 1315.05880119, 1323.44605547, 3.58052185195, 1, gauss, ESI | |
| 27 "Methanol", CH3OH, 335.244027089, 363.211414194, 13.7931809344, 1, gauss, ESI | |
| 28 "Dimethyl formamide", C3H7NO, 529.180727333, 533.870295361, 3.4917408013, 1, gauss, ESI | |
| 29 "Acetonitrile/Methanol", CH3CNCH3OH, 1347.88420447, 1352.38047515, 105.465611305, 1, rec, ESI | |
| 30 "PPG", C3H6OH2O, 1416.76207731, 1424.20882302, 1.75685771789, 1, gauss, ESI | |
| 31 "DMSO", C2H6OS, 1033.09825892, 1047.95569948, 7.10154401272, 1, gauss, ESI | |
| 32 "Acetonitrile", CH3CN, 1427.9342627, 1471.10917918, 3.03404557045, 1, rec, ESI | |
| 33 "PEG", C2H4OH2O, 841.010029756, 844.145059911, 2.08297782253, 1, rec, ESI | |
| 34 "d6-DMSO", C2(2)H6OS, 1040.65301474, 1050.06202825, 9.47611582171, 1, gauss, ESI | |
| 35 "Acetonitrile/Formic Acid", CH3CNHCOOH, 770.827036804, 775.030234948, 9.9990890207, 1, gauss, ESI | |
| 36 "Acetonitrile/Methanol", CH3CNCH3OH, 1806.52299066, 1851.72770934, 2.88978550131, 1, gauss, ESI | |
| 37 "PPG", C3H6OH2O, 665.967651053, 716.902106759, 2.71730184529, 1, gauss, ESI | |
| 38 "NMP", C5H10NO, 526.865823426, 606.139590006, 35.8855990258, 1, gauss, ESI | |
| 39 "PEG", C2H4OH2O, 678.980903555, 681.03340813, 3.54616613215, 1, gauss, ESI | |
| 40 "DMSO", C2H6OS, 206.189067256, 220.120162891, 5.52328036491, 1, gauss, ESI | |
| 41 "Methanol/Water", CH3OHH2O, 1365.40814708, 1379.71324089, 8.58360499471, 1, rec, ESI | |
| 42 "Acetonitrile/Acetic Acid", CH3CNCH3COOH, 1422.67388291, 1443.47980271, 41.029580244, 1, rec, ESI | |
| 43 "TEA", C6H15N, 450.682207684, 487.595112151, 14.9695189973, 1, gauss, ESI | |
| 44 "ACN", C2H3N, 1327.99663248, 1336.26923499, 1.44748075249, 1, gauss, ESI | |
| 45 "Sodium acetate", C2H3O2Na, 367.177857377, 387.527438562, 10.6619393086, 1, gauss, ESI | |
| 46 "ACN", C2H3N, 415.542215244, 418.351484756, 4.26287991941, 1, gauss, ESI | |
| 47 "ACN", C2H3N, 455.382461896, 491.853751524, 73.3836904427, 1, gauss, ESI | |
| 48 "PEG", C2H4OH2O, 173.064520004, 183.522312083, 19.608451269, 1, gauss, ESI | |
| 49 "PPG", C3H6OH2O, 1276.16816556, 1284.28273949, 9.74739289241, 1, rec, ESI | |
| 50 "Acetonitrile/Dimethylformamide", CH3CNC3H7NO, 588.744610703, 601.605412746, 8.43104205833, 1, gauss, ESI | |
| 51 "DMSO", C2H6OS, 1761.47890124, 1765.65890498, 1.92534650655, 1, gauss, ESI | |
| 52 "TRIS", C4H11NO3, 528.791879477, 550.711568452, 5.84571351016, 1, gauss, ESI | |
| 53 "Methanol/Water", CH3OHH2O, 1233.14401679, 1250.84916628, 9.34177404921, 1, gauss, ESI | |
| 54 "DMAP", C7H10N2, 581.381698239, 627.726587378, 6.65674598049, 1, gauss, ESI | |
| 55 "Acetonitrile/Acetic Acid", CH3CNCH3COOH, 861.040929814, 871.245308335, 10.9302612622, 1, gauss, ESI | |
| 56 "PEG", C2H4OH2O, 1844.3227493, 1862.53795986, 4.10316011515, 1, gauss, ESI | |
| 57 "DIPEA", C8H19N, 745.487460211, 760.58559994, 10.7188628219, 1, gauss, ESI | |
| 58 "Methanol/Water", CH3OHH2O, 1183.01421599, 1224.96242543, 9.27177378497, 1, gauss, ESI | |
| 59 "PPG", C3H6OH2O, 363.05919253, 397.047117497, 17.2678434992, 1, gauss, ESI | |
| 60 "DMSO", C2H6OS, 409.537010643, 418.125717183, 116.105708914, 1, rec, ESI | |
| 61 "DMSO", C2H6OS, 1283.77297657, 1291.62393419, 1.43757059227, 1, gauss, ESI | |
| 62 "TPA", C9H21N, 372.090050483, 471.253247255, 2.77634299027, 1, gauss, ESI | |
| 63 "ACN", CH3CN, 541.345601093, 544.089862795, 4.6233878182, 1, gauss, ESI | |
| 64 "PEG", C2H4OH2O, 1379.17206757, 1386.38324755, 11.8424424766, 1, rec, ESI | |
| 65 "ACN", CH3CN, 1499.99816993, 1505.43593682, 4.40884855725, 1, rec, ESI | |
| 66 "ACN", CH3CN, 1086.17697928, 1115.50957969, 17.250545063, 1, gauss, ESI | |
| 67 "Acetonitrile/Methanol", CH3CNCH3OH, 757.926341528, 767.557748671, 24.3487290232, 1, gauss, ESI | |
| 68 "Pthalic Anhydride", C8H4O3, 228.612342329, 232.711357892, 0.803541812397, 1, rec, ESI | |
| 69 "Phenyldiethylamine", C10H15N, 1794.84219276, 1809.02089608, 10.6630158663, 1, gauss, ESI | |
| 70 "PEG", C2H4OH2O, 856.307663917, 866.46448628, 3.74539405409, 1, gauss, ESI | |
| 71 "DBU", C9H16N2, 559.151895401, 566.691861535, 10.3983845666, 1, gauss, ESI | |
| 72 "Methanol/Water", CH3OHH2O, 1099.60647515, 1105.22702356, 11.1116169045, 1, gauss, ESI | |
| 73 "DMSO", C2H6OS, 267.510132504, 269.100296841, 25.7767453924, 1, gauss, ESI | |
| 74 "PPG", C3H6OH2O, 1222.82802668, 1243.69888273, 11.2246510378, 1, gauss, ESI | |
| 75 "NaTFA", C2F3O2Na, 772.615808603, 779.19827039, 0.778388689452, 1, gauss, ESI | |
| 76 "Dimethyl phthalate", C10H10O4, 502.505598325, 526.258583118, 3.56040247294, 1, gauss, ESI | |
| 77 "DGBE", C8H18O3, 89.7176958911, 111.041868971, 10.1772411824, 1, gauss, ESI | |
| 78 "Acetonitrile/Methanol", CH3CNCH3OH, 795.683781358, 800.781956574, 8.69750091895, 1, gauss, ESI | |
| 79 "d6-DMSO", C2(2)H6OS, 1588.73595489, 1590.81352742, 2.12499205402, 1, gauss, ESI | |
| 80 "Phthalic anhydride", C8H4O3, 384.124935141, 396.980429802, 1.48599978271, 1, gauss, ESI | |
| 81 "4-HCCA", C10H7NO3, 839.471249468, 845.162695938, 0.581302511804, 1, gauss, MALDI | |
| 82 "PPG", C3H6OH2O, 743.73129329, 754.754217643, 2.0991286814, 1, gauss, ESI | |
| 83 "PEG", C2H4OH2O, 841.833847748, 891.766451091, 16.8380085529, 1, rec, ESI | |
| 84 "DMSO", C2H6OS, 1896.42359954, 1964.37341813, 5.89146410008, 1, rec, ESI | |
| 85 "BHA", C11H16O2, 565.166963982, 567.09001229, 6.24125903243, 1, gauss, ESI | |
| 86 "DPK", C13H10O, 620.850093459, 628.214177304, 3.40587054949, 1, gauss, ESI | |
| 87 "Methanol/Water", CH3OHH2O, 422.155812979, 427.104782688, 56.2365578563, 1, rec, ESI | |
| 88 "GE", C8H18O3, 1096.48558199, 1102.68073033, 9.82201885631, 1, gauss, ESI | |
| 89 "TBA", C12H27N, 1360.30680965, 1379.05665482, 22.4688468129, 1, gauss, ESI | |
| 90 "PEG", C2H4OH2O, 254.887919649, 274.435854004, 61.3588044026, 1, gauss, ESI | |
| 91 "4-HCCA", C10H7NO3, 1726.47616027, 1733.68014656, 0.964341696667, 1, gauss, MALDI | |
| 92 "PPG", C3H6OH2O, 423.927789733, 450.904025444, 4.66726581282, 1, gauss, ESI | |
| 93 "Dimethyl phthalate", C10H10O4, 481.671832441, 485.125142183, 0.527448215514, 1, rec, ESI | |
| 94 "PEG", C2H4OH2O, 1465.18369423, 1478.32768931, 9.89185334714, 1, gauss, ESI | |
| 95 "BHA", C11H16O2, 1222.27243656, 1233.93061247, 2.32295084742, 1, rec, ESI | |
| 96 "Methanol/Water", CH3OHH2O, 1501.9372944, 1511.31630996, 3.45623368027, 1, gauss, ESI | |
| 97 "4-HCCA", C10H7NO3, 525.547876666, 544.168183883, 1.61229437452, 1, gauss, MALDI | |
| 98 "n-BBS", C10H15NO2S, 1709.55249651, 1718.36900065, 15.1705618862, 1, rec, ESI | |
| 99 "PPG", C3H6OH2O, 723.332510699, 729.119574769, 1.59064613564, 1, rec, ESI | |
| 100 "PEG", C2H4OH2O, 1251.65637257, 1262.49409852, 15.550443227, 1, gauss, ESI | |
| 101 "BTH", C15H24O, 1776.08532605, 1825.41908908, 8.29625616943, 1, gauss, ESI | |
| 102 "DCU", C13H24N2O, 1687.24646006, 1742.36234833, 5.43981171887, 1, rec, ESI | |
| 103 "4-HCCA", C10H7NO3, 1744.24218897, 1754.68685516, 2.12534593042, 1, rec, MALDI | |
| 104 "PPG", C3H6OH2O, 227.657039538, 258.645161738, 14.7317090223, 1, gauss, ESI | |
| 105 "n-BBS", C10H15NO2S, 287.742498728, 318.577530217, 3.70905077297, 1, gauss, ESI | |
| 106 "PEG", C2H4OH2O, 147.219967879, 464.976313463, 12.142777224, 1, gauss, ESI | |
| 107 "n-BBS", C10H15NO2S, 1759.60317967, 1779.1071746, 47.748397909, 1, gauss, ESI | |
| 108 "PEG", C2H4OH2O, 517.606332267, 530.403477197, 7.87341331978, 1, rec, ESI | |
| 109 "TEA.HCl", C6H15N, 1174.59847097, 1187.63261247, 16.0101613886, 1, gauss, ESI | |
| 110 "TEA.HCl", C6H15N, 1498.95769755, 1530.92436565, 5.66024706819, 1, gauss, ESI | |
| 111 "TBA", C16H36N, 190.789745719, 203.194524927, 6.72586302291, 1, gauss, ESI | |
| 112 "Trityl cation", C19H15, 1845.68278258, 1866.42087273, 1.8392975311, 1, gauss, ESI | |
| 113 "BTH", C15H24O, 273.033554096, 283.091377693, 4.01563276024, 1, rec, ESI | |
| 114 "PPG", C3H6OH2O, 1870.68922553, 1876.72145714, 9.69799677793, 1, rec, ESI | |
| 115 "Triton", C14H22OC2H4O, 1867.56476934, 1885.8332146, 3.17806153086, 1, gauss, ESI | |
| 116 "DMSO", C2H6OS, 604.913601219, 616.101938694, 2.10233006888, 1, gauss, ESI | |
| 117 "PEG", C2H4OH2O, 535.524455755, 537.633820569, 20.461990103, 1, gauss, ESI | |
| 118 "Triton", C15H24OC2H4O, 1984.28956743, 2002.67962631, 5.08804131233, 1, rec, ESI | |
| 119 "TBP", C12H27O4P, 1554.82940224, 1574.80647744, 9.10764697496, 1, gauss, ESI | |
| 120 "MMT", C20H17O, 1421.55589919, 1446.5348647, 11.9736851666, 1, gauss, ESI | |
| 121 "PPG", C3H6OH2O, 1664.97760063, 1693.89589323, 13.5264522731, 1, rec, ESI | |
| 122 "Triton", C14H22OC2H4O, 965.661017258, 982.472301117, 27.602490312, 1, rec, ESI | |
| 123 "PEG", C2H4OH2O, 1150.90062241, 1181.82822696, 0.651002466404, 1, gauss, ESI | |
| 124 "TPO", C18H15OP, 543.177828833, 559.999525795, 1.72242734551, 1, gauss, ESI | |
| 125 "Dibutylphthalate", C16H22O4, 1946.05543874, 1982.79289706, 37.7636630555, 1, gauss, ESI | |
| 126 "Triton, reduced", C14H28OC2H4O, 1054.44664656, 1060.16789033, 18.6884558033, 1, gauss, ESI | |
| 127 "Oleamide", C18H35NO, 1704.76744491, 1720.51361586, 11.6076664454, 1, gauss, ESI | |
| 128 "PEG", C2H4OH2O, 1197.62465593, 1220.46187104, 1.41787290448, 1, rec, ESI | |
| 129 "Stearamide", C18H37NO, 495.671138325, 510.114022742, 7.88935386883, 1, gauss, ESI | |
| 130 "Triton", C15H24OC2H4O, 1946.20398823, 1957.35298052, 15.8712307771, 1, gauss, ESI | |
| 131 "n,n-DDA", C16H33NO3, 1479.3359732, 1482.85720794, 5.84136483659, 1, gauss, ESI | |
| 132 "PPG", C3H6OH2O, 166.758673188, 175.611038341, 10.7146558073, 1, gauss, ESI | |
| 133 "Triton, reduced", C15H30OC2H4O, 1235.87362523, 1273.70421243, 12.6374967717, 1, rec, ESI | |
| 134 "Triton", C14H22OC2H4O, 1199.88569378, 1228.47220611, 4.88559286203, 1, gauss, ESI | |
| 135 "Dibutylphthalate", C16H22O4, 1363.75199661, 1371.66306848, 7.73265712893, 1, gauss, ESI | |
| 136 "Oleamide", C18H35NO, 964.049127219, 985.247330841, 6.87071071974, 1, gauss, ESI | |
| 137 "PEG", C2H4OH2O, 1538.62172655, 1552.40078524, 22.2875980112, 1, rec, ESI | |
| 138 "Stearamide", C18H37NO, 1363.24565863, 1378.25598965, 3.29721127693, 1, gauss, ESI | |
| 139 "PPG", C3H6OH2O, 1644.12753195, 1658.75535544, 4.92796505452, 1, gauss, ESI | |
| 140 "Triton", C15H24OC2H4O, 1660.92962678, 1670.29396971, 8.37474899092, 1, gauss, ESI | |
| 141 "DBS", C18H34O4, 1525.12692008, 1609.97022646, 6.94512890186, 1, gauss, MALDI | |
| 142 "Dibutylphthalate", C16H22O4, 1655.7747942, 1677.7844976, 5.3075460763, 1, gauss, ESI | |
| 143 "Triton", C14H22OC2H4O, 440.05807912, 464.176828685, 7.18699738897, 1, rec, ESI | |
| 144 "PEG", C2H4OH2O, 1896.07436382, 1902.27041196, 4.0580494508, 1, gauss, ESI | |
| 145 "Triton, reduced", C14H28OC2H4O, 882.276663098, 898.448045473, 12.149178931, 1, gauss, ESI | |
| 146 "DGBE", C8H18O3, 1812.84649284, 1835.76316924, 8.54677752532, 1, gauss, ESI | |
| 147 "TPP", C18H15O4P, 379.237558169, 400.850971967, 9.31936511886, 1, rec, ESI | |
| 148 "PEG", C2H4OH2O, 1397.87309394, 1400.79498534, 4.58619085655, 1, gauss, ESI | |
| 149 "PPG", C3H6OH2O, 1639.28353069, 1658.47173667, 1.81573436226, 1, gauss, ESI | |
| 150 "Triton", C15H24OC2H4O, 188.102195797, 197.931441569, 3.54505828751, 1, gauss, ESI | |
| 151 "Tributyl tin formate", C13H28O2S, 519.018115594, 530.120922022, 3.97617370379, 1, gauss, ESI | |
| 152 "Triton, reduced", C15H30OC2H4O, 858.83274202, 919.739572144, 6.70675230251, 1, gauss, ESI | |
| 153 "Erucamide", C22H43NO, 169.824466464, 215.743758688, 12.1206976631, 1, gauss, ESI | |
| 154 "Triton", C14H22OC2H4O, 1034.41379802, 1046.466014, 9.24851973039, 1, gauss, ESI | |
| 155 "PPG", C3H6OH2O, 1280.60055216, 1291.50831575, 13.2493118582, 1, gauss, ESI | |
| 156 "PEG", C2H4OH2O, 1165.66169701, 1173.99426929, 2.74209858243, 1, gauss, ESI | |
| 157 "Triton", C15H24OC2H4O, 1056.95728567, 1069.46867354, 8.20827182899, 1, gauss, ESI | |
| 158 "Polysiloxane", C2H6SiO5, 580.010078526, 587.591948669, 4.92577628134, 1, gauss, ESI | |
| 159 "", C22H47N2OCl, 732.137652832, 737.611851077, 8.48374734327, 1, gauss, ESI | |
| 160 "Erucamide", C22H43NO, 1350.13176879, 1368.62786538, 10.3790406224, 1, gauss, ESI | |
| 161 "Triton", C14H22OC2H4O, 597.13213061, 611.928976811, 9.08669499308, 1, gauss, ESI | |
| 162 "PEG", C2H4OH2O, 1132.61297947, 1136.05048864, 12.7123643582, 1, gauss, ESI | |
| 163 "PPG", C3H6OH2O, 761.999130429, 799.747106, 3.75302716323, 1, gauss, ESI | |
| 164 "Triton, reduced", C14H28OC2H4O, 390.285794983, 466.766952238, 3.76464561676, 1, gauss, ESI | |
| 165 "BTAC-228", C25H54NCl, 1488.10975777, 1500.28997524, 1.91972812712, 1, gauss, ESI | |
| 166 "Polysiloxane", C2H6SiO5, 858.198514944, 861.228621098, 10.8589491403, 1, rec, ESI | |
| 167 "PEG", C2H4OH2O, 637.769093669, 651.725664341, 9.09170660539, 1, rec, ESI | |
| 168 "DEHA", C22H42O4, 1880.99268615, 1890.74781559, 5.51068493347, 1, rec, ESI | |
| 169 "DOA", C22H42O4, 709.908224303, 723.394352877, 4.65840731792, 1, rec, ESI | |
| 170 "Triton", C15H24OC2H4O, 497.967275598, 503.195128725, 2.80081786339, 1, rec, ESI | |
| 171 "4-HCCA", C10H7NO3, 359.461576046, 363.143995834, 6.45934036312, 1, rec, MALDI | |
| 172 "Triton, reduced", C15H30OC2H4O, 1651.98215113, 1664.52368003, 5.07354925952, 1, gauss, ESI | |
| 173 "Triton", C14H22OC2H4O, 592.200040921, 679.987844902, 4.07165150362, 1, gauss, ESI | |
| 174 "Polysiloxane", C2H6SiO5, 683.437604047, 696.496854077, 13.8344862422, 1, gauss, ESI | |
| 175 "PPG", C3H6OH2O, 1605.54599606, 1617.10992658, 1.6829294592, 1, gauss, ESI | |
| 176 "Diisooctyl phthalate", C24H38O4, 1276.07905692, 1310.01658789, 33.7953924052, 1, gauss, ESI | |
| 177 "PEG", C2H4OH2O, 141.837556963, 192.465920075, 10.5543134056, 1, gauss, ESI | |
| 178 "Triton", C15H24OC2H4O, 1408.89548477, 1460.63541446, 2.40121467073, 1, rec, ESI | |
| 179 "PPG", C3H6OH2O, 1689.97697589, 1702.42071408, 5.65985980898, 1, gauss, ALL | |
| 180 "Triton", C14H22OC2H4O, 1681.10846617, 1684.9749312, 39.1559834902, 1, gauss, ALL | |
| 181 "PEG", C2H4OH2O, 420.444779331, 429.818171771, 3.46411628269, 1, gauss, ALL | |
| 182 "Triton, reduced", C14H28OC2H4O, 243.932733919, 252.660567227, 2.33233060456, 1, gauss, ALL | |
| 183 "Diisooctyl phthalate", C24H38O4, 1553.95041509, 1556.88557505, 32.4731664753, 1, gauss, ALL | |
| 184 "PEG", C2H4OH2O, 363.249245004, 378.38527954, 5.00636403482, 1, gauss, ALL | |
| 185 "Triton", C15H24OC2H4O, 1092.41091616, 1125.32124611, 75.9208574388, 1, gauss, ALL | |
| 186 "PPG", C3H6OH2O, 330.150378047, 334.471611127, 4.39817928717, 1, gauss, ALL | |
| 187 "Triton, reduced", C15H30OC2H4O, 1485.57050852, 1500.32814935, 3.49199322246, 1, gauss, ALL | |
| 188 "Triton", C14H22OC2H4O, 1058.08352309, 1065.97726644, 14.925716663, 1, gauss, ALL | |
| 189 "Polysiloxane", C2H6SiO6, 151.505112079, 157.776192756, 5.68311496099, 1, rec, ALL | |
| 190 "Diisooctyl phthalate", C24H38O4, 1672.66229373, 1687.61852461, 4.39193835764, 1, rec, ALL | |
| 191 "PEG", C2H4OH2O, 343.93577062, 350.227963549, 3.82066386551, 1, rec, ALL | |
| 192 "4-HCCA", C10H7NO3, 1628.77065253, 1631.89360432, 16.2045827453, 1, gauss, MALDI | |
| 193 "Triton", C15H24OC2H4O, 112.642039342, 139.032934091, 7.7808674465, 1, gauss, ALL | |
| 194 "4-HCCA", C10H7NO3, 1780.41821578, 1794.67845562, 3.07747733714, 1, gauss, MALDI | |
| 195 "Polysiloxane", C2H6SiO6, 901.191032576, 934.997488177, 21.9714952359, 1, gauss, ALL | |
| 196 "PPG", C3H6OH2O, 1521.77694634, 1523.47742038, 2.78279896078, 1, gauss, ALL | |
| 197 "Triton", C14H22OC2H4O, 321.506065675, 342.14301383, 8.17620505686, 1, gauss, ALL | |
| 198 "DCU", C13H24N2O, 1756.88597575, 1786.84324741, 33.5170367343, 1, gauss, ALL | |
| 199 "PEG", C2H4OH2O, 1300.84957002, 1308.11447778, 7.62788840173, 1, gauss, ALL | |
| 200 "nylon ", C24H44N4O4, 65.0447897758, 230.057263175, 11.8610295879, 1, gauss, ALL | |
| 201 "Diisooctyl phthalate", C24H38O4, 1755.71877507, 1784.69860259, 8.2416788444, 1, gauss, ALL | |
| 202 "Triton, reduced", C14H28OC2H4O, 1843.21289173, 1852.06865316, 1.45542150022, 1, gauss, ALL | |
| 203 "PEG", C2H4OH2O, 1005.4260943, 1021.78219241, 13.7550443744, 1, gauss, ALL | |
| 204 "Polysiloxane", C2H6SiO6, 164.201626978, 172.951000575, 17.9074119529, 1, gauss, ALL | |
| 205 "PPG", C3H6OH2O, 307.701579438, 325.7017903, 0.622506725486, 1, gauss, ALL | |
| 206 "Triton", C15H24OC2H4O, 580.913235462, 609.056727323, 2.50674644908, 1, gauss, ALL | |
| 207 "Triton, reduced", C15H30OC2H4O, 223.311268696, 233.780820445, 0.469286002272, 1, rec, ALL | |
| 208 "Triton", C14H22OC2H4O, 703.125976555, 712.597765582, 13.1131139022, 1, gauss, ALL | |
| 209 "PEG", C2H4OH2O, 1021.2422745, 1032.07259696, 9.23482119974, 1, gauss, ALL | |
| 210 "PPG", C3H6OH2O, 594.292884552, 612.997528541, 2.04245590893, 1, rec, ALL | |
| 211 "Triton", C15H24OC2H4O, 1487.84336527, 1497.6230108, 4.99020369074, 1, gauss, ALL | |
| 212 "Triton", C14H22OC2H4O, 931.588000961, 953.321510233, 5.2983532157, 1, rec, ALL | |
| 213 "DPDMA", C34H72NCl, 1056.73447779, 1112.08700322, 3.7398834287, 1, gauss, ALL | |
| 214 "PEG", C2H4OH2O, 1458.53179811, 1470.01224196, 11.0266571838, 1, rec, ALL | |
| 215 "Triton, reduced", C14H28OC2H4O, 1471.15869602, 1490.69394543, 45.4501853656, 1, gauss, ALL | |
| 216 "Polysiloxane", C2H6SiO7, 1717.1216694, 1726.73306921, 16.9509854757, 1, gauss, ALL | |
| 217 "PEG", C2H4OH2O, 1982.53025039, 1988.40759838, 3.38275870988, 1, gauss, ALL | |
| 218 "PPG", C3H6OH2O, 1724.91851952, 1748.40442538, 2.90442627704, 1, gauss, ALL | |
| 219 "Triton", C15H24OC2H4O, 1664.70325063, 1675.84582001, 2.8536930324, 1, rec, ALL | |
| 220 "Triton, reduced", C15H30OC2H4O, 1815.73718866, 1821.06761891, 3.13015755338, 1, gauss, ALL | |
| 221 "Triton", C14H22OC2H4O, 541.755444221, 562.844750799, 7.0025236031, 1, gauss, ALL | |
| 222 "DDTDP", C30H58O4S, 1358.76264086, 1398.51787413, 5.12807373416, 1, gauss, ALL | |
| 223 "Polysiloxane", C2H6SiO7, 1190.53190322, 1258.76167947, 21.9478416565, 1, gauss, ALL | |
| 224 "PPG", C3H6OH2O, 1281.00871971, 1297.74566868, 4.92504455724, 1, gauss, ALL | |
| 225 "SPDMA", C36H76NCl, 658.435415641, 673.146315294, 78.1689136572, 1, rec, ALL | |
| 226 "PEG", C2H4OH2O, 1069.30494038, 1123.91288036, 2.97911993771, 1, gauss, ALL | |
| 227 "Triton", C15H24OC2H4O, 1806.87876399, 1851.12457112, 7.4176293384, 1, gauss, ALL | |
| 228 "DDTDP", C30H58O5S, 267.437010669, 282.877567779, 10.1897548174, 1, gauss, ALL | |
| 229 "Irganox", C35H62O3, 597.578170961, 599.510015928, 7.00670436936, 1, gauss, ALL | |
| 230 "Polysiloxane", C2H6SiO7, 313.830929854, 327.674440075, 24.3136533342, 1, rec, ALL | |
| 231 "Triton", C14H22OC2H4O, 1525.95126795, 1541.78551959, 3.85112315038, 1, gauss, ALL | |
| 232 "Acetic acid-Fe-O- complex", C2H4O2, 966.687175146, 972.663987885, 3.60161958485, 1, gauss, ESI | |
| 233 "PEG", C2H4OH2O, 652.2504774, 657.872506566, 2.32947340004, 1, gauss, ALL | |
| 234 "PPG", C3H6OH2O, 1474.14886785, 1508.05950219, 20.755995802, 1, gauss, ALL | |
| 235 "Triton, reduced", C14H28OC2H4O, 1758.97856316, 1767.4983231, 2.88979433011, 1, gauss, ALL | |
| 236 "PEG", C2H4OH2O, 1528.38107275, 1553.27660863, 0.702057401574, 1, gauss, ALL | |
| 237 "DDTDP", C30H58O6S, 1284.22299629, 1293.07839711, 16.3662093036, 1, rec, ALL | |
| 238 "DSDMA", C38H80NCl, 743.986767538, 751.996886734, 1.22942869274, 1, gauss, MALDI | |
| 239 "Triton", C15H24OC2H4O, 1641.03141982, 1644.32664664, 12.0893967148, 1, gauss, ALL | |
| 240 "DDTDP", C30H58O5S, 207.792300003, 244.923830155, 10.9159175651, 1, gauss, ALL | |
| 241 "Irganox", C35H62O3, 1088.59587327, 1092.14589977, 9.99950587248, 1, gauss, ALL | |
| 242 "Acetic acid-Fe-O- complex", C2H4O2, 947.309332787, 971.756384031, 8.07036587052, 1, gauss, ESI | |
| 243 "Triton, reduced", C15H30OC2H4O, 1578.58538853, 1697.60397483, 19.6405471003, 1, gauss, ALL | |
| 244 "Triton", C14H22OC2H4O, 744.075185094, 776.852515414, 11.3667184708, 1, gauss, ALL | |
| 245 "PPG", C3H6OH2O, 247.36713027, 279.694154967, 4.10915357107, 1, gauss, ALL | |
| 246 "4-HCCA", C10H7NO3, 564.560012193, 568.775428584, 2.67785505048, 1, rec, MALDI | |
| 247 "PEG", C2H4OH2O, 1955.45973157, 1985.90434035, 8.06666519626, 1, gauss, ALL | |
| 248 "Triton", C15H24OC2H4O, 1101.85400687, 1103.92331821, 17.5479284747, 1, gauss, ALL | |
| 249 "Polysiloxane", C2H6SiO8, 429.99044422, 454.12418917, 4.02461088254, 1, gauss, ALL | |
| 250 "PPG", C3H6OH2O, 1340.57383419, 1347.01190575, 0.884109869614, 1, gauss, ALL | |
| 251 "Triton", C14H22OC2H4O, 1068.91220622, 1088.05262506, 10.2996851925, 1, gauss, ALL | |
| 252 "PEG", C2H4OH2O, 895.483446173, 907.932555465, 12.0806694292, 1, gauss, ALL | |
| 253 "Triton, reduced", C14H28OC2H4O, 105.236877041, 134.370427065, 2.83010059993, 1, gauss, ALL | |
| 254 "PEG", C2H4OH2O, 947.479734099, 962.554260423, 57.5225336215, 1, gauss, ALL | |
| 255 "Polysiloxane", C2H6SiO8, 911.452349747, 931.232329369, 3.70375193015, 1, gauss, ALL | |
| 256 "Triton", C15H24OC2H4O, 1051.32751932, 1058.92996945, 0.605581535117, 1, gauss, ALL | |
| 257 "Acetic acid-Fe-O- complex", C2H4O2, 1147.51315445, 1159.5968891, 8.60008295423, 1, gauss, ESI | |
| 258 "PPG", C3H6OH2O, 532.408929298, 543.770738763, 13.532533252, 1, gauss, ALL | |
| 259 "Triton, reduced", C15H30OC2H4O, 643.261799901, 710.376484895, 106.029550157, 1, gauss, ALL | |
| 260 "Triton", C14H22OC2H4O, 731.631017104, 747.021399218, 5.97291727243, 1, gauss, ALL | |
| 261 "4-HCCA", C10H7NO3, 225.439821121, 234.931014524, 4.15814635952, 1, rec, MALDI | |
| 262 "Polysiloxane", C2H6SiO8, 729.23259493, 767.744693647, 16.0535924958, 1, rec, ALL | |
| 263 "PEG", C2H4OH2O, 1308.09952858, 1342.14672848, 14.2422554228, 1, gauss, ALL | |
| 264 "CHAPS", C32H58N2O7S, 806.31673785, 835.812222621, 7.33564455369, 1, gauss, ALL | |
| 265 "Triton", C15H24OC2H4O, 697.164838287, 700.467489949, 32.7934763226, 1, gauss, ALL | |
| 266 "PPG", C3H6OH2O, 659.722688765, 665.74354613, 2.52039409675, 1, rec, ALL | |
| 267 "Propionic acid Fe-O complex", C3H6O2, 161.422330461, 253.608511937, 7.09800698791, 1, gauss, ESI | |
| 268 "Triton", C14H22OC2H4O, 1112.3264239, 1137.30550223, 13.3266148573, 1, gauss, ALL | |
| 269 "PEG", C2H4OH2O, 901.869198565, 975.956370324, 6.30488477675, 1, gauss, ALL | |
| 270 "Triton, reduced", C14H28OC2H4O, 1533.28842341, 1542.21560005, 21.4874709895, 1, gauss, ALL | |
| 271 "PEG", C2H4OH2O, 840.270170804, 849.181823005, 9.80327062142, 1, rec, ALL | |
| 272 "PPG", C3H6OH2O, 496.834760758, 503.424843039, 8.57394240165, 1, rec, ALL | |
| 273 "Triton", C15H24OC2H4O, 1797.85625186, 1853.92516385, 4.32444202732, 1, gauss, ALL | |
| 274 "Triton, reduced", C15H30OC2H4O, 1588.57070343, 1610.057584, 2.06381310762, 1, gauss, ALL | |
| 275 "Triton", C14H22OC2H4O, 824.186017607, 834.346537994, 5.25639554602, 1, gauss, ALL | |
| 276 "Polysiloxane", C2H6SiO9, 244.516450425, 251.907855345, 3.37734859341, 1, gauss, ALL | |
| 277 "PEG", C2H4OH2O, 247.547795945, 268.797594184, 3.11918661637, 1, rec, ALL | |
| 278 "PPG", C3H6OH2O, 786.614260943, 788.060789399, 5.47140778741, 1, rec, ALL | |
| 279 "Triton", C15H24OC2H4O, 474.18530309, 486.359205661, 11.8446942219, 1, gauss, ALL | |
| 280 "Polysiloxane", C2H6SiO9, 1643.2797577, 1646.42544934, 7.19576921789, 1, gauss, ALL | |
| 281 "Triton", C14H22OC2H4O, 488.094348525, 495.725375258, 7.39241583882, 1, gauss, ALL | |
| 282 "PEG", C2H4OH2O, 1717.48356955, 1719.75995629, 7.39229047624, 1, gauss, ALL | |
| 283 "Triton, reduced", C14H28OC2H4O, 749.516931208, 799.16234078, 14.0099551697, 1, gauss, ALL | |
| 284 "PEG", C2H4OH2O, 636.469885022, 645.863335616, 4.5253081002, 1, rec, ALL | |
| 285 "PPG", C3H6OH2O, 1152.34198087, 1192.43295983, 22.3289428798, 1, gauss, ALL | |
| 286 "nylon ", C36H66N6O6, 1961.9562489, 2008.1192321, 1.1406683334, 1, gauss, ALL | |
| 287 "Triton", C15H24OC2H4O, 1426.54217848, 1430.88534601, 5.22671623434, 1, gauss, ALL | |
| 288 "Polysiloxane", C2H6SiO9, 1978.88359557, 1992.47918957, 1.4413387614, 1, gauss, ALL | |
| 289 "Triton, reduced", C15H30OC2H4O, 386.652833933, 400.054724447, 5.94818945367, 1, gauss, ALL | |
| 290 "Triton", C14H22OC2H4O, 1199.89867063, 1212.49693668, 4.26760907038, 1, gauss, ALL | |
| 291 "PPG", C3H6OH2O, 662.822015906, 665.763206951, 1.43575532338, 1, gauss, ALL | |
| 292 "PEG", C2H4OH2O, 590.93700547, 593.619485856, 31.5662014585, 1, gauss, ALL | |
| 293 "Triton", C15H24OC2H4O, 922.056161281, 936.675536145, 5.46400294526, 1, gauss, ALL | |
| 294 "Triton", C14H22OC2H4O, 1511.50092535, 1551.84456552, 6.40194644856, 1, gauss, ALL | |
| 295 "PPG", C3H6OH2O, 1281.98127921, 1288.49257437, 20.9206193435, 1, gauss, ALL | |
| 296 "PEG", C2H4OH2O, 1720.38251736, 1732.37550717, 11.8279240239, 1, gauss, ALL | |
| 297 "Triton, reduced", C14H28OC2H4O, 1455.4179912, 1461.42144484, 9.31949748009, 1, gauss, ALL | |
| 298 "PEG", C2H4OH2O, 470.052765078, 476.963790598, 13.6550646657, 1, gauss, ALL | |
| 299 "Polysiloxane", C2H6SiO10, 1816.38202497, 1839.00766635, 1.03810118309, 1, rec, ALL | |
| 300 "Triton", C15H24OC2H4O, 364.195997965, 372.396559843, 1.0063154121, 1, gauss, ALL | |
| 301 "Triton, reduced", C15H30OC2H4O, 1107.46460646, 1112.19977075, 2.74082073218, 1, gauss, ALL | |
| 302 "Triton", C14H22OC2H4O, 1159.04929556, 1199.51737478, 2.08821562761, 1, gauss, ALL | |
| 303 "PPG", C3H6OH2O, 1722.84261379, 1741.92594263, 5.98590291724, 1, gauss, ALL | |
| 304 "Polysiloxane", C2H6SiO10, 1759.98157821, 1780.13204878, 0.875205071726, 1, gauss, ALL | |
| 305 "PEG", C2H4OH2O, 1339.38908376, 1365.41574356, 5.88418749134, 1, gauss, ALL | |
| 306 "Triton", C15H24OC2H4O, 1940.37321031, 1944.56682705, 14.0465691386, 1, gauss, ALL | |
| 307 "PPG", C3H6OH2O, 1133.60795723, 1152.53093027, 9.46476650576, 1, rec, ALL | |
| 308 "Triton", C14H22OC2H4O, 221.907330912, 233.658986965, 17.9505037827, 1, gauss, ALL | |
| 309 "Polysiloxane", C2H6SiO10, 259.301061073, 307.47582958, 47.829489948, 1, gauss, ALL | |
| 310 "PEG", C2H4OH2O, 1089.80492468, 1108.67483679, 2.59871476444, 1, rec, ALL | |
| 311 "Triton, reduced", C14H28OC2H4O, 1153.62068227, 1165.41119155, 5.39432034294, 1, gauss, ALL | |
| 312 "PEG", C2H4OH2O, 1574.01776688, 1582.53857806, 1.60490200778, 1, gauss, ALL | |
| 313 "Triton", C15H24OC2H4O, 1471.73613265, 1479.4132148, 4.0143721755, 1, gauss, ALL | |
| 314 "PPG", C3H6OH2O, 1789.1267794, 1811.40798859, 3.69956423981, 1, gauss, ALL | |
| 315 "Triton, reduced", C15H30OC2H4O, 523.88359787, 558.124902857, 7.22565259147, 1, gauss, ALL | |
| 316 "Triton", C14H22OC2H4O, 844.533751726, 889.058323268, 15.4103893992, 1, gauss, ALL | |
| 317 "PEG", C2H4OH2O, 223.455581748, 230.026317452, 1.43917259039, 1, gauss, ALL | |
| 318 "Triton", C15H24OC2H4O, 925.285427853, 1081.22068026, 2.77494390498, 1, rec, ALL | |
| 319 "PPG", C3H6OH2O, 1612.66772203, 1622.84744583, 3.8996122946, 1, rec, ALL | |
| 320 "Diisooctyl phthalate", C24H38O4, 1784.13833848, 1812.51496808, 37.7689583705, 1, gauss, ALL | |
| 321 "Triton", C14H22OC2H4O, 1412.56675996, 1415.80227778, 8.65460877078, 1, gauss, ALL | |
| 322 "Diisooctyl phthalate", C24H38O4, 444.350042064, 464.610502866, 28.1593148188, 1, gauss, ALL | |
| 323 "PEG", C2H4OH2O, 146.443364436, 150.623260137, 4.34019973506, 1, gauss, ALL | |
| 324 "Triton, reduced", C14H28OC2H4O, 614.995112779, 681.633475103, 9.88573212427, 1, gauss, ALL | |
| 325 "Tween", C18H34O6C2H4O, 370.864525686, 383.697206793, 6.85287744138, 1, gauss, ALL | |
| 326 "PEG", C2H4OH2O, 879.514947101, 891.788933325, 7.86231496997, 1, gauss, ALL | |
| 327 "PPG", C3H6OH2O, 1850.57020833, 1854.76625337, 8.86455392605, 1, gauss, ALL | |
| 328 "Triton", C15H24OC2H4O, 1066.96556942, 1142.44727026, 1.56121983699, 1, gauss, ALL | |
| 329 "Diisooctyl phthalate", C24H38O4, 1477.20136812, 1487.24611598, 36.4397803829, 1, gauss, ALL | |
| 330 "Triton, reduced", C15H30OC2H4O, 746.663406214, 764.162580393, 10.8295644118, 1, rec, ALL | |
| 331 "Triton", C14H22OC2H4O, 615.151481546, 621.770277329, 5.93744043253, 1, gauss, ALL | |
| 332 "PPG", C3H6OH2O, 555.598009221, 586.580046073, 3.23227469249, 1, gauss, ALL | |
| 333 "PEG", C2H4OH2O, 1104.38246801, 1121.0204463, 2.01350021538, 1, gauss, ALL | |
| 334 "Triton", C15H24OC2H4O, 837.533082362, 866.002492254, 16.1504477503, 1, rec, ALL | |
| 335 "4-HCCA", C10H7NO3, 919.443993376, 1031.18221355, 25.7961489124, 1, gauss, MALDI | |
| 336 "4-HCCA", C10H7NO3, 1380.95741733, 1437.52593045, 6.85855174797, 1, rec, MALDI | |
| 337 "Triton", C14H22OC2H4O, 240.76931492, 264.283071398, 3.13149504333, 1, rec, ALL | |
| 338 "PEG", C2H4OH2O, 379.287420907, 388.644230368, 2.50521066555, 1, gauss, ALL | |
| 339 "Triton, reduced", C14H28OC2H4O, 1182.93784077, 1199.83645287, 36.2412567681, 1, gauss, ALL | |
| 340 "Tween", C18H34O6C2H4O, 1232.97761756, 1237.71350083, 12.7053328528, 1, gauss, ALL | |
| 341 "PPG", C3H6OH2O, 414.269658286, 452.286992761, 53.6295996529, 1, gauss, ALL | |
| 342 "4-HCCA", C10H7NO3, 909.781519533, 929.661713515, 4.17642971132, 1, gauss, MALDI | |
| 343 "PEG", C2H4OH2O, 199.507251245, 218.708719455, 17.9385831849, 1, gauss, ALL | |
| 344 "Triton", C15H24OC2H4O, 968.820605569, 989.908138565, 24.5940720485, 1, gauss, ALL | |
| 345 "4-HCCA", C10H7NO3, 1530.93059115, 1540.16105466, 6.71757657813, 1, gauss, MALDI | |
| 346 "Tween", C22H42O6C2H4O, 1419.08522647, 1422.66352822, 7.77319787466, 1, gauss, ALL | |
| 347 "Triton, reduced", C15H30OC2H4O, 1114.63408434, 1128.60247587, 43.4481047912, 1, gauss, ALL | |
| 348 "4-HCCA", C10H7NO3, 1674.59377327, 1695.63118489, 31.6495908955, 1, gauss, MALDI | |
| 349 "Triton", C14H22OC2H4O, 1043.45250873, 1052.87920496, 29.8658536473, 1, gauss, ALL | |
| 350 "PPG", C3H6OH2O, 1219.852665, 1240.98444516, 18.8282501717, 1, gauss, ALL | |
| 351 "4-HCCA", C10H7NO3, 1846.55285379, 1852.74618962, 8.78734144044, 1, gauss, MALDI | |
| 352 "PEG", C2H4OH2O, 452.771523395, 454.881427091, 37.8382921572, 1, gauss, ALL | |
| 353 "Triton", C15H24OC2H4O, 692.81203027, 769.683208768, 7.64278926431, 1, rec, ALL | |
| 354 "Triton", C14H22OC2H4O, 633.017949767, 638.536993248, 4.55673792137, 1, rec, ALL | |
| 355 "PPG", C3H6OH2O, 876.329854107, 911.225607555, 33.9392348124, 1, gauss, ALL | |
| 356 "Tween", C24H44O6C2H4O, 1569.18017479, 1914.24552782, 9.28643819488, 1, gauss, ALL | |
| 357 "PEG", C2H4OH2O, 603.727393307, 615.66174792, 8.04887411306, 1, gauss, ALL | |
| 358 "Tween", C24H46O6C2H4O, 164.431232019, 227.311834745, 7.66019989533, 1, rec, ALL | |
| 359 "Triton, reduced", C14H28OC2H4O, 801.329260164, 820.008735194, 12.8576641779, 1, gauss, MALDI | |
| 360 "Tween", C18H34O6C2H4O, 1354.65604276, 1364.99584289, 2.23363530547, 1, gauss, ALL | |
| 361 "PEG", C2H4OH2O, 1651.5774437, 1667.28295329, 7.94592124711, 1, gauss, ALL | |
| 362 "Triton", C15H24OC2H4O, 1966.0527486, 1968.46044179, 1.50087542624, 1, gauss, ALL | |
| 363 "nylon ", C48H88N8O8, 1534.54957266, 1764.68374785, 13.8416468368, 1, gauss, ALL | |
| 364 "Tween", C22H42O6C2H4O, 759.315038547, 764.631398249, 2.11056248531, 1, rec, ALL | |
| 365 "Triton, reduced", C15H30OC2H4O, 983.927049077, 991.05636894, 8.29747066725, 1, gauss, ALL | |
| 366 "Triton", C14H22OC2H4O, 1537.06043009, 1558.55090494, 6.97664529933, 1, rec, ALL | |
| 367 "PPG", C3H6OH2O, 1748.92461574, 1761.54411176, 11.8699365937, 1, rec, ALL | |
| 368 "PEG", C2H4OH2O, 1777.8978784, 1803.83187104, 1.87965730074, 1, gauss, ALL | |
| 369 "Triton", C15H24OC2H4O, 1767.15796915, 1828.36262145, 5.64824324072, 1, gauss, ALL | |
| 370 "PPG", C3H6OH2O, 1233.792307, 1240.48945121, 5.38279174193, 1, gauss, ALL | |
| 371 "Triton", C14H22OC2H4O, 686.133458833, 714.174508506, 20.9080032895, 1, gauss, ALL | |
| 372 "Tween", C24H44O6C2H4O, 854.262695957, 856.691711657, 5.0122906136, 1, gauss, ALL | |
| 373 "PEG", C2H4OH2O, 1351.93016308, 1360.10516399, 18.090708468, 1, gauss, ALL | |
| 374 "Tween", C24H46O6C2H4O, 600.921194895, 611.235662501, 26.0596070997, 1, gauss, ALL | |
| 375 "Triton, reduced", C14H28OC2H4O, 1244.17228506, 1260.24399846, 10.1999173037, 1, gauss, ALL | |
| 376 "Tween", C18H34O6C2H4O, 916.803531126, 944.446239552, 19.9077236596, 1, gauss, ALL | |
| 377 "Triton", C15H24OC2H4O, 907.677281412, 932.678719416, 4.68864899544, 1, rec, ALL | |
| 378 "PPG", C3H6OH2O, 1547.00336061, 1602.65465219, 1.01675350019, 1, gauss, ALL | |
| 379 "Tween", C22H42O6C2H4O, 1639.99673845, 1682.24188732, 4.90221673948, 1, gauss, ALL | |
| 380 "Triton, reduced", C15H30OC2H4O, 1884.59738765, 1905.55239085, 4.03445547527, 1, rec, ALL | |
| 381 "Triton", C14H22OC2H4O, 937.989524527, 944.209638567, 7.89630993281, 1, rec, ALL | |
| 382 "Triton", C15H24OC2H4O, 638.459577635, 674.863166363, 16.649662548, 1, rec, ALL | |
| 383 "PPG", C3H6OH2O, 194.628552491, 219.315258025, 14.9680110085, 1, gauss, ALL | |
| 384 "Triton", C14H22OC2H4O, 633.805944032, 652.002838226, 2.23416022525, 1, gauss, ALL | |
| 385 "Tween", C24H44O6C2H4O, 1971.59497883, 1974.97617714, 3.81450369745, 1, gauss, ALL | |
| 386 "Tween", C24H46O6C2H4O, 958.56247484, 961.98041701, 17.5834956066, 1, gauss, ALL | |
| 387 "Triton, reduced", C14H28OC2H4O, 1624.77711935, 1684.53579404, 26.101959245, 1, gauss, ALL | |
| 388 "Tween", C18H34O6C2H4O, 1260.76169704, 1480.89060652, 12.3786452601, 1, gauss, ALL | |
| 389 "PPG", C3H6OH2O, 130.892451855, 139.12922147, 6.22046747614, 1, rec, ALL | |
| 390 "Triton", C15H24OC2H4O, 1580.27868772, 1612.57049828, 6.15110631802, 1, gauss, ALL | |
| 391 "4-HCCA", C10H7NO3, 1527.11079925, 1530.78129321, 6.05809555526, 1, rec, MALDI | |
| 392 "Tween", C22H42O6C2H4O, 1853.30870287, 1863.09151457, 5.26732101742, 1, gauss, ALL | |
| 393 "Triton, reduced", C15H30OC2H4O, 1202.14611108, 1211.26996559, 7.45763721823, 1, gauss, ALL | |
| 394 "Triton", C14H22OC2H4O, 1992.59509863, 1994.0241817, 2.87477869796, 1, gauss, ALL | |
| 395 "PPG", C3H6OH2O, 1229.22547301, 1257.77188186, 6.66381494743, 1, rec, ALL | |
| 396 "Triton", C15H24OC2H4O, 1841.95765692, 1852.68296444, 10.4668900009, 1, gauss, ALL | |
| 397 "Triton", C14H22OC2H4O, 803.725775256, 825.014749415, 8.73839901807, 1, gauss, ALL | |
| 398 "Tween", C24H44O6C2H4O, 776.705495505, 798.296123082, 52.6082620465, 1, gauss, ALL | |
| 399 "Tween", C24H46O6C2H4O, 827.892217082, 844.90382691, 3.0733076638, 1, gauss, ALL | |
| 400 "Triton, reduced", C14H28OC2H4O, 1014.0666375, 1027.00610134, 44.7374276337, 1, gauss, ALL | |
| 401 "PPG", C3H6OH2O, 525.670556204, 554.061773828, 39.1223058928, 1, rec, ALL | |
| 402 "Tween", C18H34O6C2H4O, 116.672924858, 134.450369995, 12.438385574, 1, gauss, ALL | |
| 403 "Triton", C15H24OC2H4O, 787.53043828, 798.847842638, 7.15611815045, 1, rec, ALL | |
| 404 "4-HCCA", C10H7NO3, 1082.20800124, 1097.99283355, 21.1064083241, 1, gauss, MALDI | |
| 405 "Tween", C22H42O6C2H4O, 230.271874017, 248.03185977, 19.4345948538, 1, gauss, ALL | |
| 406 "Triton, reduced", C15H30OC2H4O, 257.885590355, 270.792294013, 13.2114988045, 1, gauss, ALL | |
| 407 "Triton", C14H22OC2H4O, 1162.26088048, 1181.38629097, 37.4212060788, 1, gauss, ALL | |
| 408 "PPG", C3H6OH2O, 928.779191387, 943.938157544, 3.46294241749, 1, gauss, ALL | |
| 409 "4-HCCA", C10H7NO3, 554.205163086, 568.862287033, 5.10256391325, 1, gauss, MALDI | |
| 410 "4-HCCA", C10H7NO3, 1016.05357809, 1019.71248203, 2.58393538405, 1, gauss, MALDI | |
| 411 "Triton", C15H24OC2H4O, 674.648846771, 766.216785484, 1.12613887175, 1, gauss, ALL | |
| 412 "4-HCCA", C10H7NO3, 217.689347285, 264.867969014, 2.89564667329, 1, gauss, MALDI | |
| 413 "PPG", C3H6OH2O, 520.703869047, 531.8966037, 7.77135008181, 1, gauss, ALL | |
| 414 "Triton", C14H22OC2H4O, 92.05470734, 109.040718178, 6.90648151917, 1, gauss, ALL | |
| 415 "4-HCCA", C10H7NO3, 711.717893712, 732.592590155, 9.26385525811, 1, gauss, MALDI | |
| 416 "Tween", C24H44O6C2H4O, 695.600847764, 717.480414974, 12.2417888433, 1, gauss, ALL | |
| 417 "Tween", C24H46O6C2H4O, 944.48195596, 1061.20523987, 0.803600647888, 1, gauss, ALL | |
| 418 "Triton, reduced", C14H28OC2H4O, 768.191571434, 770.40613339, 3.39252205604, 1, gauss, ALL | |
| 419 "Tween", C18H34O6C2H4O, 1965.19273378, 1971.99301645, 3.9604235141, 1, gauss, ALL | |
| 420 "Triton", C15H24OC2H4O, 218.302224166, 228.985920324, 6.63855134308, 1, gauss, ALL | |
| 421 "Tween", C22H42O6C2H4O, 1434.33682742, 1455.44094999, 25.8078011356, 1, gauss, ALL | |
| 422 "Triton, reduced", C15H30OC2H4O, 410.740798889, 416.78381535, 5.35847082255, 1, rec, ALL | |
| 423 "PPG", C3H6OH2O, 1984.5471501, 1989.45799525, 20.1054332227, 1, gauss, ALL | |
| 424 "Triton", C14H22OC2H4O, 636.297893818, 679.830040773, 21.2792642383, 1, gauss, ALL | |
| 425 "Triton", C15H24OC2H4O, 1014.94872898, 1059.24122403, 4.66248470972, 1, gauss, ALL | |
| 426 "PPG", C3H6OH2O, 1546.30234891, 1560.90300444, 5.93991205578, 1, gauss, ALL | |
| 427 "Triton", C14H22OC2H4O, 218.533842039, 224.481699608, 1.53881859629, 1, rec, ALL | |
| 428 "Tween", C24H44O6C2H4O, 751.736495302, 826.280039867, 2.6659221618, 1, rec, ALL | |
| 429 "Tween", C24H46O6C2H4O, 1100.23122447, 1108.76237403, 15.672165174, 1, gauss, ALL | |
| 430 "Triton, reduced", C14H28OC2H4O, 1126.56384757, 1167.00744567, 10.4163832185, 1, gauss, ALL | |
| 431 "Tween", C18H34O6C2H4O, 1610.35362163, 1648.59831816, 14.6821873647, 1, gauss, ALL | |
| 432 "PPG", C3H6OH2O, 1687.70812075, 1733.67035417, 8.90440661149, 1, gauss, ALL | |
| 433 "Triton", C15H24OC2H4O, 1700.42389617, 1703.24826882, 2.84493951082, 1, gauss, ALL | |
| 434 "Tween", C22H42O6C2H4O, 578.752703346, 605.465197205, 13.3016537139, 1, gauss, ALL | |
| 435 "Triton, reduced", C15H30OC2H4O, 1204.16763162, 1214.80499826, 8.29240957915, 1, gauss, ALL | |
| 436 "PPG", C3H6OH2O, 1419.26080942, 1439.08530935, 2.11778841288, 1, gauss, ALL | |
| 437 "Tween", C24H44O6C2H4O, 310.07967738, 336.512076, 9.30712965711, 1, gauss, ALL | |
| 438 "Tween", C24H46O6C2H4O, 1281.98247066, 1344.03964266, 1.96498143377, 1, rec, ALL | |
| 439 "PPG", C3H6OH2O, 693.040197547, 699.443820157, 5.53256565544, 1, gauss, ALL | |
| 440 "Tween", C18H34O6C2H4O, 200.320820214, 271.069305512, 0.392916125784, 1, gauss, ALL | |
| 441 "Tween", C22H42O6C2H4O, 994.228352202, 1031.3721674, 3.02532032251, 1, gauss, ALL | |
| 442 "PPG", C3H6OH2O, 446.573765291, 466.674804331, 8.42762381073, 1, rec, ALL | |
| 443 "Tween", C24H44O6C2H4O, 1228.5717663, 1277.44014614, 14.9981353154, 1, gauss, ALL | |
| 444 "Tween", C24H46O6C2H4O, 1300.64774289, 1309.83804675, 17.5034408549, 1, gauss, ALL | |
| 445 "PPG", C3H6OH2O, 1482.55418701, 1492.40482684, 3.55562435273, 1, gauss, ALL | |
| 446 "Tween", C18H34O6C2H4O, 276.715975008, 285.793208986, 47.7801812159, 1, gauss, ALL | |
| 447 "Tween", C22H42O6C2H4O, 1161.13005907, 1196.38475375, 30.1396996903, 1, rec, ALL | |
| 448 "PPG", C3H6OH2O, 246.191221746, 279.988857527, 9.99767529046, 1, gauss, ALL | |
| 449 "4-HCCA", C10H7NO3, 1323.09779527, 1334.15642789, 1.59936757921, 1, gauss, MALDI | |
| 450 "CHAPS", C32H58N2O7S, 1444.07708636, 1452.5280487, 5.10438442891, 1, gauss, ALL | |
| 451 "Tween", C24H44O6C2H4O, 1030.27610288, 1053.58037535, 3.64771392546, 1, gauss, ALL | |
| 452 "Tween", C24H46O6C2H4O, 1142.86877768, 1150.50429491, 10.5864976162, 1, gauss, ALL | |
| 453 "Tween", C18H34O6C2H4O, 180.185570517, 185.791277227, 3.41014285518, 1, gauss, ALL | |
| 454 "Tween", C22H42O6C2H4O, 1974.4357314, 1983.87675079, 0.240443443979, 1, gauss, ALL | |
| 455 "Tween", C24H44O6C2H4O, 671.031172653, 678.204279299, 6.77986844646, 1, rec, ALL | |
| 456 "Tween", C24H46O6C2H4O, 1505.41360479, 1533.80924261, 2.18734113293, 1, gauss, ALL | |
| 457 "Tween", C18H34O6C2H4O, 1836.21538605, 1860.3629539, 8.11327096589, 1, rec, ALL | |
| 458 "Tween", C22H42O6C2H4O, 1769.29467392, 1788.82284976, 2.86454181074, 1, gauss, ALL | |
| 459 "Tween", C24H44O6C2H4O, 972.751398951, 1033.25218032, 17.170610465, 1, rec, ALL | |
| 460 "Tween", C24H46O6C2H4O, 669.225758472, 699.105131457, 8.9794680976, 1, gauss, ALL | |
| 461 "Tween", C18H34O6C2H4O, 1462.50667105, 1477.01363622, 1.39046446369, 1, gauss, ALL | |
| 462 "Tween", C22H42O6C2H4O, 1204.22581149, 1221.23628975, 11.1047209405, 1, gauss, ALL | |
| 463 "Tween", C24H44O6C2H4O, 376.379536996, 406.187361433, 8.7479773562, 1, gauss, ALL | |
| 464 "Tween", C24H46O6C2H4O, 366.226591097, 371.664349434, 8.64920235598, 1, gauss, ALL | |
| 465 "Tween", C18H34O6C2H4O, 870.400806138, 880.578393482, 4.7372736347, 1, gauss, ALL | |
| 466 "Tween", C22H42O6C2H4O, 1124.30377808, 1130.78959264, 2.721215658, 1, rec, ALL | |
| 467 "Tween", C24H44O6C2H4O, 740.654311043, 763.132588108, 4.15089107771, 1, gauss, ALL | |
| 468 "Tween", C24H46O6C2H4O, 863.233514991, 869.755422516, 6.33077558567, 1, gauss, ALL | |
| 469 "Tween", C18H34O6C2H4O, 533.102665445, 538.4732855, 17.5534888641, 1, gauss, ALL | |
| 470 "Tween", C22H42O6C2H4O, 1960.9523749, 1965.90600767, 2.5367639997, 1, rec, ALL | |
| 471 "Tween", C24H44O6C2H4O, 1574.34879377, 1587.90382227, 19.8752475161, 1, gauss, ALL | |
| 472 "Tween", C24H46O6C2H4O, 564.553109528, 575.220787295, 36.0709348426, 1, gauss, ALL | |
| 473 "Tween", C18H34O6C2H4O, 182.430706916, 197.015643061, 8.1840186403, 1, gauss, ALL | |
| 474 "Tween", C22H42O6C2H4O, 1195.53870135, 1214.96126167, 5.26402670377, 1, gauss, ALL | |
| 475 "Tween", C24H44O6C2H4O, 693.550082488, 757.851499932, 26.9358809825, 1, gauss, ALL | |
| 476 "Tween", C24H46O6C2H4O, 495.277374664, 498.351783817, 6.67417196016, 1, gauss, ALL | |
| 477 "Tween", C18H34O6C2H4O, 1416.88253162, 1473.17417967, 2.27147425925, 1, gauss, ALL | |
| 478 "Tween", C22H42O6C2H4O, 1755.4120922, 1786.8314926, 3.48740357026, 1, gauss, ALL | |
| 479 "Tween", C24H44O6C2H4O, 1238.30412389, 1409.11804053, 6.108150627, 1, gauss, ALL | |
| 480 "Tween", C24H46O6C2H4O, 1285.71791267, 1294.25154812, 5.6261154452, 1, gauss, ALL | |
| 481 "Tween", C18H34O6C2H4O, 155.711094478, 207.479048048, 4.11785443341, 1, gauss, ALL | |
| 482 "Tween", C22H42O6C2H4O, 1896.76125594, 1947.71583569, 23.1172387618, 1, gauss, ALL | |
| 483 "Tween", C24H44O6C2H4O, 274.111559801, 278.987915011, 4.21230345985, 1, gauss, ALL | |
| 484 "Tween", C24H46O6C2H4O, 1563.59695535, 1568.32953664, 18.1411039082, 1, gauss, ALL | |
| 485 "Tween", C18H34O6C2H4O, 116.095704641, 138.56526646, 7.06172414841, 1, gauss, ALL | |
| 486 "Tween", C22H42O6C2H4O, 1687.63633461, 1703.97915534, 18.9396981085, 1, gauss, ALL | |
| 487 "Tween", C24H44O6C2H4O, 1914.1629561, 1938.62289311, 16.9391515833, 1, gauss, ALL | |
| 488 "Tween", C24H46O6C2H4O, 946.245606609, 1031.84797567, 16.394122422, 1, gauss, ALL | |
| 489 "Tween", C18H34O6C2H4O, 749.625320376, 812.584296986, 32.1535183994, 1, rec, ALL | |
| 490 "Tween", C22H42O6C2H4O, 1178.77816906, 1180.19237097, 3.10544072357, 1, gauss, ALL | |
| 491 "Tween", C24H44O6C2H4O, 1091.37952186, 1113.8884738, 8.9179146911, 1, gauss, ALL | |
| 492 "Tween", C24H46O6C2H4O, 1697.31684185, 1706.3207071, 5.58785060919, 1, gauss, ALL | |
| 493 "Tween", C18H34O6C2H4O, 428.416255281, 442.578290134, 25.3217653497, 1, gauss, ALL | |
| 494 "Tween", C22H42O6C2H4O, 700.673559527, 705.860215828, 4.98660301458, 1, gauss, ALL | |
| 495 "Tween", C24H44O6C2H4O, 309.423005798, 324.949764925, 1.73108558594, 1, gauss, ALL | |
| 496 "Tween", C24H46O6C2H4O, 229.778433982, 266.354024299, 8.38712614516, 1, gauss, ALL | |
| 497 "Tween", C18H34O6C2H4O, 336.009766959, 345.796070505, 4.51045983725, 1, gauss, ALL | |
| 498 "Tween", C22H42O6C2H4O, 1630.97990185, 1634.8696188, 5.10397794105, 1, gauss, ALL | |
| 499 "Tween", C24H44O6C2H4O, 103.063907526, 123.366236034, 26.7613299982, 1, rec, ALL | |
| 500 "Tween", C24H46O6C2H4O, 1050.51049798, 1068.93028807, 37.0679010439, 1, gauss, ALL | |
| 501 "Tween", C18H34O6C2H4O, 885.240868104, 899.323219488, 2.0866046679, 1, gauss, ALL | |
| 502 "Tween", C22H42O6C2H4O, 1291.34392383, 1345.04027583, 5.6043075182, 1, rec, ALL | |
| 503 "Tween", C24H44O6C2H4O, 1138.92462328, 1170.23236234, 11.4304013533, 1, gauss, ALL | |
| 504 "Tween", C24H46O6C2H4O, 815.201065785, 906.178998869, 7.02337746262, 1, gauss, ALL | |
| 505 "Tween", C22H42O6C2H4O, 592.070179209, 615.839682222, 8.38995498978, 1, rec, ALL | |
| 506 "Tween", C24H44O6C2H4O, 420.416093615, 429.92926345, 8.65663328873, 1, gauss, ALL | |
| 507 "Tween", C24H46O6C2H4O, 506.491681671, 590.456315632, 4.04299987225, 1, gauss, ALL | |
| 508 |