ACCESSION: MSBNK-Eawag-EA281910
RECORD_TITLE: 1-(3-(Trifluoromethyl)phenyl)piperazine; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 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
CH$LINK: COMPTOX DTXSID10165876

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-001i-0390000000-5d497f0db5ab2ddad686
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0652 C4H8N+ 1 70.0651 0.92
  119.0732 C8H9N+ 1 119.073 1.84
  168.0622 C9H8F2N+ 1 168.0619 1.77
  172.0366 C8H5F3N+ 1 172.0369 -1.63
  174.0526 C8H7F3N+ 1 174.0525 0.69
  186.0525 C9H7F3N+ 1 186.0525 0.11
  188.0683 C9H9F3N+ 1 188.0682 0.9
  200.0682 C10H9F3N+ 1 200.0682 0.4
  202.0837 C10H11F3N+ 1 202.0838 -0.74
  211.1041 C11H13F2N2+ 1 211.1041 -0.05
  214.084 C11H11F3N+ 1 214.0838 1.12
  229.0949 C11H12F3N2+ 1 229.0947 0.83
  231.1107 C11H14F3N2+ 1 231.1104 1.52
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  70.0652 76935.3 7
  119.0732 30040.8 3
  168.0622 25650.8 2
  172.0366 12493.2 1
  174.0526 30135.6 3
  186.0525 64166.4 6
  188.0683 3688341.3 378
  200.0682 28261.7 2
  202.0837 17065 1
  211.1041 61743.6 6
  214.084 85122.6 8
  229.0949 376110.3 38
  231.1107 9735495.6 999
//