ACCESSION: MSBNK-Eawag-EA281801
RECORD_TITLE: 1-(3-Chlorophenyl)piperazine; LC-ESI-ITFT; MS2; CE: 35%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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$SPLASH: splash10-0udi-0900000000-a6d6490a377499574773
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0652 C4H8N+ 1 70.0651 1.2
  110.9997 C6H4Cl+ 1 110.9996 0.86
  117.0573 C8H7N+ 1 117.0573 0.08
  118.0656 C8H8N+ 1 118.0651 3.76
  119.073 C8H9N+ 1 119.073 0.67
  140.0263 C7H7ClN+ 1 140.0262 0.76
  145.0887 C10H11N+ 1 145.0886 0.55
  152.0264 C8H7ClN+ 1 152.0262 1.36
  154.042 C8H9ClN+ 1 154.0418 1.08
  160.0997 C10H12N2+ 1 160.0995 1.19
  166.042 C9H9ClN+ 1 166.0418 1.24
  167.0371 C8H8ClN2+ 1 167.0371 0.17
  178.0412 C10H9ClN+ 1 178.0418 -3.16
  180.0576 C10H11ClN+ 1 180.0575 0.87
  197.0843 C10H14ClN2+ 1 197.084 1.61
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  70.0652 29049.3 3
  110.9997 12117.3 1
  117.0573 19234.4 2
  118.0656 66679.6 8
  119.073 709572.7 92
  140.0263 263736.2 34
  145.0887 50346.5 6
  152.0264 249355.3 32
  154.042 7687947.6 999
  160.0997 28137.6 3
  166.042 221660.9 28
  167.0371 68436.9 8
  178.0412 34256 4
  180.0576 322675.8 41
  197.0843 439225.2 57
//