ACCESSION: MSBNK-Eawag-EA281814
RECORD_TITLE: 1-(3-Chlorophenyl)piperazine; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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 5.2 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$SPLASH: splash10-0udi-0900000000-ce6c9c7155861aeb31be
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0652 C4H8N+ 1 70.0651 0.78
  117.0572 C8H7N+ 1 117.0573 -0.86
  118.0653 C8H8N+ 1 118.0651 1.22
  119.073 C8H9N+ 1 119.073 0.58
  140.0262 C7H7ClN+ 1 140.0262 0.33
  145.0887 C10H11N+ 1 145.0886 0.48
  152.0262 C8H7ClN+ 1 152.0262 0.44
  154.0419 C8H9ClN+ 1 154.0418 0.76
  160.0996 C10H12N2+ 1 160.0995 0.38
  162.1149 C10H14N2+ 1 162.1151 -1.23
  166.0418 C9H9ClN+ 1 166.0418 -0.14
  167.0371 C8H8ClN2+ 1 167.0371 0.35
  168.0448 C8H9ClN2+ 1 168.0449 -0.34
  178.0419 C10H9ClN+ 1 178.0418 0.65
  180.0575 C10H11ClN+ 1 180.0575 0.2
  195.0681 C10H12ClN2+ 1 195.0684 -1.09
  197.0841 C10H14ClN2+ 1 197.084 0.44
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  70.0652 13494 3
  117.0572 9897.5 2
  118.0653 49888.6 12
  119.073 304473.4 75
  140.0262 154310 38
  145.0887 24305.3 6
  152.0262 114396 28
  154.0419 4008726.9 999
  160.0996 12651.1 3
  162.1149 7631.7 1
  166.0418 115544.2 28
  167.0371 24315.8 6
  168.0448 6718 1
  178.0419 18518.5 4
  180.0575 142720.9 35
  195.0681 4765.4 1
  197.0841 100058.6 24
//