ACCESSION: XX281907
RECORD_TITLE: 1-(3-(Trifluoromethyl)phenyl)piperazine; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+
DATE: 2021.03.01
AUTHORS: Nomen Nescio, The Unseen University
LICENSE: CC BY
COPYRIGHT: Copyright (C) XXX
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2819
CH$NAME: 1-(3-(Trifluoromethyl)phenyl)piperazine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H13F3N2
CH$EXACT_MASS: 230.1031
CH$SMILES: c1c(C(F)(F)F)cccc1N1CCNCC1
CH$IUPAC: InChI=1S/C11H13F3N2/c12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16/h1-3,8,15H,4-7H2
CH$LINK: CAS 15532-75-9
CH$LINK: PUBCHEM CID:4296
CH$LINK: INCHIKEY KKIMDKMETPPURN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4145
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME 
AC$CHROMATOGRAPHY: FLOW_GRADIENT 
AC$CHROMATOGRAPHY: FLOW_RATE 
AC$CHROMATOGRAPHY: RETENTION_TIME 5.923 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 231.1103
MS$FOCUSED_ION: PRECURSOR_M/Z 231.1104
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 14091871
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.0.0
PK$SPLASH: splash10-00kr-0900000000-44e7bf0ed14fd1ae177e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0649 C3H8N+ 1 58.0651 -3.85
  70.0652 C4H8N+ 1 70.0651 0.57
  91.054 C7H7+ 1 91.0542 -2.56
  92.0625 C7H8+ 1 92.0621 4.38
  93.0573 C6H7N+ 1 93.0573 -0.2
  104.0496 C7H6N+ 1 104.0495 0.72
  117.0574 C8H7N+ 1 117.0573 0.84
  118.0652 C8H8N+ 1 118.0651 0.26
  119.073 C8H9N+ 1 119.073 0.59
  121.0449 C8H6F+ 1 121.0448 0.5
  127.0354 C7H5F2+ 1 127.0354 0.45
  128.0493 C9H6N+ 1 128.0495 -1.04
  129.0442 C8H5N2+ 1 129.0447 -3.87
  140.0307 C7H4F2N+ 1 140.0306 0.32
  141.051 C8H7F2+ 1 141.051 -0.17
  142.0464 C7H6F2N+ 1 142.0463 1.1
  145.0259 C7H4F3+ 1 145.026 -0.37
  146.0338 C7H5F3+ 1 146.0338 0.35
  148.0558 C9H7FN+ 1 148.0557 0.43
  151.0354 C9H5F2+ 1 151.0354 -0.01
  160.0371 C7H5F3N+ 1 160.0369 1.33
  161.0445 C7H6F3N+ 1 161.0447 -0.91
  162.0527 C7H7F3N+ 1 162.0525 1.2
  166.0463 C9H6F2N+ 1 166.0463 0.04
  168.062 C9H8F2N+ 1 168.0619 0.11
  171.0416 C9H6F3+ 1 171.0416 0.01
  172.0369 C8H5F3N+ 1 172.0369 0.43
  173.032 C7H4F3N2+ 1 173.0321 -0.67
  174.0525 C8H7F3N+ 1 174.0525 -0.22
  186.0527 C9H7F3N+ 1 186.0525 0.8
  188.0681 C9H9F3N+ 1 188.0682 -0.23
  200.068 C10H9F3N+ 1 200.0682 -0.87
  231.1092 C11H14F3N2+ 1 231.1104 -4.92
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  58.0649 31979.2 8
  70.0652 74348.7 20
  91.054 57501.6 16
  92.0625 32268.6 8
  93.0573 39870.1 11
  104.0496 148729.6 41
  117.0574 149596.3 41
  118.0652 1088939 303
  119.073 1267381.8 352
  121.0449 105026.7 29
  127.0354 518098.4 144
  128.0493 156769.9 43
  129.0442 33912.1 9
  140.0307 106189.3 29
  141.051 338204 94
  142.0464 46105.5 12
  145.0259 563799.2 156
  146.0338 36372.5 10
  148.0558 780936.6 217
  151.0354 147275.1 40
  160.0371 173152.1 48
  161.0445 138948.3 38
  162.0527 115639.1 32
  166.0463 452511.3 125
  168.062 726194.1 202
  171.0416 37934.5 10
  172.0369 223618.5 62
  173.032 128706.4 35
  174.0525 429621.5 119
  186.0527 358777.5 99
  188.0681 3589321.5 999
  200.068 71380.4 19
  231.1092 39905.8 11
//
