ACCESSION: MSBNK-Eawag-EA281905
RECORD_TITLE: 1-(3-(Trifluoromethyl)phenyl)piperazine; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-000i-0930000000-24ab3d1bec650398d041
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0652 C3H8N+ 1 58.0651 0.59
  70.0652 C4H8N+ 1 70.0651 1.2
  117.0572 C8H7N+ 1 117.0573 -0.6
  118.0651 C8H8N+ 1 118.0651 0.04
  119.073 C8H9N+ 1 119.073 0.08
  141.0513 C8H7F2+ 1 141.051 1.75
  148.0564 C9H7FN+ 1 148.0557 4.9
  166.0461 C9H6F2N+ 1 166.0463 -1.04
  168.062 C9H8F2N+ 1 168.0619 0.34
  172.0366 C8H5F3N+ 1 172.0369 -1.34
  174.0528 C8H7F3N+ 1 174.0525 1.66
  186.0526 C9H7F3N+ 1 186.0525 0.54
  188.0683 C9H9F3N+ 1 188.0682 0.8
  200.0685 C10H9F3N+ 1 200.0682 1.5
  201.063 C9H8F3N2+ 1 201.0634 -2.19
  211.1054 C8H14F3N2O+ 1 211.1053 0.64
  214.084 C11H11F3N+ 1 214.0838 0.93
  229.0949 C11H12F3N2+ 1 229.0947 0.7
  231.1103 C11H14F3N2+ 1 231.1104 -0.39
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  58.0652 28770.3 2
  70.0652 233919.8 23
  117.0572 30632 3
  118.0651 47273.3 4
  119.073 434694.3 44
  141.0513 29272.9 2
  148.0564 87262.5 8
  166.0461 84366.9 8
  168.062 235504.4 23
  172.0366 62848.3 6
  174.0528 213497.8 21
  186.0526 218795.3 22
  188.0683 9844003 999
  200.0685 145863.6 14
  201.063 29820.6 3
  211.1054 48146.8 4
  214.084 143353.8 14
  229.0949 539370.6 54
  231.1103 3307514.6 335
//