ACCESSION: EA281913
RECORD_TITLE: 1-(3-(Trifluoromethyl)phenyl)piperazine; LC-ESI-ITFT; MS2; 90%; R=30000; [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 30000
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$ANNOTATION: m/z num {formula mass error(ppm)}
  56.0495 1 C3H6N+ 56.0495 0.79
  58.0651 1 C3H8N+ 58.0651 -0.1
  70.0651 1 C4H8N+ 70.0651 0.2
  91.0542 1 C7H7+ 91.0542 0.04
  92.062 1 C7H8+ 92.0621 -0.13
  93.0572 1 C6H7N+ 93.0573 -0.76
  104.0495 1 C7H6N+ 104.0495 0.33
  117.0573 1 C8H7N+ 117.0573 0.42
  118.0652 1 C8H8N+ 118.0651 0.29
  119.073 1 C8H9N+ 119.073 0.41
  121.0448 1 C8H6F+ 121.0448 -0.04
  127.0354 1 C7H5F2+ 127.0354 0.21
  128.0495 1 C9H6N+ 128.0495 0.19
  129.0448 1 C8H5N2+ 129.0447 0.35
  140.0307 1 C7H4F2N+ 140.0306 0.56
  141.0511 1 C8H7F2+ 141.051 0.26
  142.0465 1 C7H6F2N+ 142.0463 1.39
  145.026 1 C7H4F3+ 145.026 -0.01
  146.0338 1 C7H5F3+ 146.0338 0.03
  148.0557 1 C9H7FN+ 148.0557 0.11
  151.0353 1 C9H5F2+ 151.0354 -0.35
  160.0368 1 C7H5F3N+ 160.0369 -0.31
  161.0446 1 C7H6F3N+ 161.0447 -0.34
  162.0525 1 C7H7F3N+ 162.0525 0.12
  166.0463 1 C9H6F2N+ 166.0463 -0.01
  168.0619 1 C9H8F2N+ 168.0619 -0.01
  171.0417 1 C9H6F3+ 171.0416 0.52
  172.0369 1 C8H5F3N+ 172.0369 0.17
  173.0322 1 C7H4F3N2+ 173.0321 0.24
  174.0525 1 C8H7F3N+ 174.0525 0.23
  186.0526 1 C9H7F3N+ 186.0525 0.43
  187.0605 1 C9H8F3N+ 187.0603 0.67
  188.0683 1 C9H9F3N+ 188.0682 0.74
  200.0683 1 C10H9F3N+ 200.0682 0.6
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  56.0495 14707.8 6
  58.0651 17988.5 8
  70.0651 54118.6 24
  91.0542 38555.3 17
  92.062 11349.2 5
  93.0572 13269.9 6
  104.0495 77666.1 35
  117.0573 93973.9 42
  118.0652 636065.3 289
  119.073 730868.7 332
  121.0448 65616.3 29
  127.0354 299486.1 136
  128.0495 79488.3 36
  129.0448 17168.4 7
  140.0307 55075.8 25
  141.0511 193895.7 88
  142.0465 17407.6 7
  145.026 297744.4 135
  146.0338 22923.9 10
  148.0557 418009.7 190
  151.0353 78293.3 35
  160.0368 90219.2 41
  161.0446 81132.7 36
  162.0525 48900.4 22
  166.0463 237469.2 108
  168.0619 392719.2 178
  171.0417 24682.5 11
  172.0369 136781.3 62
  173.0322 54545.8 24
  174.0525 274799.9 125
  186.0526 211352.4 96
  187.0605 40243.5 18
  188.0683 2194916.6 999
  200.0683 51711.8 23
