ACCESSION: EA281907
RECORD_TITLE: 1-(3-(Trifluoromethyl)phenyl)piperazine; LC-ESI-ITFT; MS2; 90%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2011 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_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: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 231.1108
MS$FOCUSED_ION: PRECURSOR_M/Z 231.1104
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  56.0493 1 C3H6N+ 56.0495 -2.78
  58.065 1 C3H8N+ 58.0651 -1.48
  70.0653 1 C4H8N+ 70.0651 1.92
  91.054 1 C7H7+ 91.0542 -2.49
  92.0624 1 C7H8+ 92.0621 4.11
  93.0573 1 C6H7N+ 93.0573 -0.44
  104.0496 1 C7H6N+ 104.0495 0.81
  117.0574 1 C8H7N+ 117.0573 0.93
  118.0652 1 C8H8N+ 118.0651 0.54
  119.073 1 C8H9N+ 119.073 0.75
  121.0449 1 C8H6F+ 121.0448 0.79
  127.0355 1 C7H5F2+ 127.0354 0.68
  128.0494 1 C9H6N+ 128.0495 -0.67
  129.0443 1 C8H5N2+ 129.0447 -3.52
  140.0307 1 C7H4F2N+ 140.0306 0.7
  141.0511 1 C8H7F2+ 141.051 0.12
  142.0464 1 C7H6F2N+ 142.0463 1.18
  145.026 1 C7H4F3+ 145.026 -0.01
  146.0339 1 C7H5F3+ 146.0338 0.51
  148.0558 1 C9H7FN+ 148.0557 0.51
  151.0354 1 C9H5F2+ 151.0354 -0.15
  160.0371 1 C7H5F3N+ 160.0369 1.31
  161.0446 1 C7H6F3N+ 161.0447 -0.78
  162.0528 1 C7H7F3N+ 162.0525 1.48
  166.0463 1 C9H6F2N+ 166.0463 0.35
  168.062 1 C9H8F2N+ 168.0619 0.34
  171.0417 1 C9H6F3+ 171.0416 0.46
  172.0369 1 C8H5F3N+ 172.0369 0.52
  173.032 1 C7H4F3N2+ 173.0321 -0.69
  174.0525 1 C8H7F3N+ 174.0525 0
  186.0527 1 C9H7F3N+ 186.0525 1.18
  188.0683 1 C9H9F3N+ 188.0682 0.53
  200.0681 1 C10H9F3N+ 200.0682 -0.3
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  56.0493 30689.5 8
  58.065 31966.7 8
  70.0653 74352.8 20
  91.054 57476.5 15
  92.0624 32395.3 8
  93.0573 39865.8 11
  104.0496 148710.6 41
  117.0574 149856.7 41
  118.0652 1088932.2 301
  119.073 1272265.6 352
  121.0449 105411.4 29
  127.0355 521295.8 144
  128.0494 157240.6 43
  129.0443 33932.8 9
  140.0307 106323.7 29
  141.0511 340126.7 94
  142.0464 46335.3 12
  145.026 565734.9 156
  146.0339 36438.6 10
  148.0558 782745.4 216
  151.0354 147250.5 40
  160.0371 173504.9 48
  161.0446 139438.7 38
  162.0528 116586.9 32
  166.0463 455131.8 126
  168.062 727652.1 201
  171.0417 38595.1 10
  172.0369 224373.7 62
  173.032 128715.1 35
  174.0525 431082.4 119
  186.0527 358771.1 99
  188.0683 3603906.8 999
  200.0681 72046.7 19
