ACCESSION: EA281911
RECORD_TITLE: 1-(3-(Trifluoromethyl)phenyl)piperazine; LC-ESI-ITFT; MS2; 60%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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$ANNOTATION: m/z num {formula mass error(ppm)}
  56.0495 1 C3H6N+ 56.0495 0.79
  58.0651 1 C3H8N+ 58.0651 -0.79
  70.0652 1 C4H8N+ 70.0651 1.06
  119.073 1 C8H9N+ 119.073 0.5
  127.0354 1 C7H5F2+ 127.0354 0.45
  141.051 1 C8H7F2+ 141.051 -0.59
  148.0554 1 C9H7FN+ 148.0557 -1.85
  162.0532 1 C7H7F3N+ 162.0525 4.32
  166.0463 1 C9H6F2N+ 166.0463 0.29
  168.0619 1 C9H8F2N+ 168.0619 0.11
  172.0367 1 C8H5F3N+ 172.0369 -1.22
  174.0527 1 C8H7F3N+ 174.0525 1.26
  186.0526 1 C9H7F3N+ 186.0525 0.32
  188.0684 1 C9H9F3N+ 188.0682 1.01
  200.0683 1 C10H9F3N+ 200.0682 0.7
  201.0641 1 C9H8F3N2+ 201.0634 3.48
  202.084 1 C10H11F3N+ 202.0838 1.09
  211.1043 1 C11H13F2N2+ 211.1041 0.8
  214.0839 1 C11H11F3N+ 214.0838 0.28
  229.0949 1 C11H12F3N2+ 229.0947 0.74
  231.1108 1 C11H14F3N2+ 231.1104 1.86
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  56.0495 21369.6 3
  58.0651 13312 2
  70.0652 145508.1 22
  119.073 258085.7 39
  127.0354 17019.1 2
  141.051 27203.6 4
  148.0554 59492 9
  162.0532 12718.4 1
  166.0463 81199.9 12
  168.0619 152594.4 23
  172.0367 60921.9 9
  174.0527 133043 20
  186.0526 134833.6 20
  188.0684 6551234.8 999
  200.0683 99670.3 15
  201.0641 16343.4 2
  202.084 33052.5 5
  211.1043 43080.8 6
  214.0839 111006.8 16
  229.0949 389946.7 59
  231.1108 2190456.8 334
