ACCESSION: MSBNK-Eawag-EA281805
RECORD_TITLE: 1-(3-Chlorophenyl)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 2818

CH$NAME: 1-(3-Chlorophenyl)piperazine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₃ClN₂
CH$EXACT_MASS: 196.0767
CH$SMILES: c1c(Cl)cccc1N1CCNCC1
CH$IUPAC: InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2
CH$LINK: CAS 6640-24-0
CH$LINK: CHEBI 10588
CH$LINK: KEGG C11738
CH$LINK: PUBCHEM CID:1355
CH$LINK: INCHIKEY VHFVKMTVMIZMIK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1314
CH$LINK: COMPTOX DTXSID9045138

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 5.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 197.0847
MS$FOCUSED_ION: PRECURSOR_M/Z 197.084
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$SPLASH: splash10-0udj-0900000000-0307be5cc27e8b5e3d6e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.065 C3H8N+ 1 58.0651 -1.48
  70.0653 C4H8N+ 1 70.0651 1.77
  117.0569 C8H7N+ 1 117.0573 -3.42
  118.0651 C8H8N+ 1 118.0651 0.04
  119.073 C8H9N+ 1 119.073 0.58
  130.0646 C9H8N+ 1 130.0651 -3.89
  138.0107 C7H5ClN+ 1 138.0105 1.28
  140.0261 C7H7ClN+ 1 140.0262 -0.31
  144.0812 C10H10N+ 1 144.0808 2.67
  145.0885 C10H11N+ 1 145.0886 -0.42
  152.0261 C8H7ClN+ 1 152.0262 -0.28
  154.0419 C8H9ClN+ 1 154.0418 0.37
  166.0421 C9H9ClN+ 1 166.0418 1.85
  167.0364 C8H8ClN2+ 1 167.0371 -4.03
  168.0451 C8H9ClN2+ 1 168.0449 1.27
  168.058 C9H11ClN+ 1 168.0575 3.01
  180.0575 C10H11ClN+ 1 180.0575 0.04
  195.0685 C10H12ClN2+ 1 195.0684 0.55
  197.0843 C10H14ClN2+ 1 197.084 1.41
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  58.065 12853.6 2
  70.0653 82041 18
  117.0569 23313.2 5
  118.0651 217839.1 49
  119.073 1091321.3 249
  130.0646 9953.9 2
  138.0107 28250.9 6
  140.0261 104296.8 23
  144.0812 19547.1 4
  145.0885 63962.7 14
  152.0261 60460.4 13
  154.0419 4369884.5 999
  166.0421 45901.7 10
  167.0364 11536.4 2
  168.0451 18276.5 4
  168.058 23352.4 5
  180.0575 113417.9 25
  195.0685 371381 84
  197.0843 2755836.9 630
//