ACCESSION: MSBNK-Eawag-EA281810
RECORD_TITLE: 1-(3-Chlorophenyl)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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 5.2 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$SPLASH: splash10-0002-0900000000-8119dafe7571a20d6ce8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0651 C4H8N+ 1 70.0651 0.2
  118.065 C8H8N+ 1 118.0651 -0.64
  119.073 C8H9N+ 1 119.073 0.25
  140.026 C7H7ClN+ 1 140.0262 -1.02
  145.0887 C10H11N+ 1 145.0886 0.41
  152.0261 C8H7ClN+ 1 152.0262 -0.48
  154.0419 C8H9ClN+ 1 154.0418 0.56
  168.0579 C9H11ClN+ 1 168.0575 2.9
  180.0575 C10H11ClN+ 1 180.0575 0.15
  195.0685 C10H12ClN2+ 1 195.0684 0.86
  197.0842 C10H14ClN2+ 1 197.084 1
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  70.0651 32884.2 5
  118.065 29303.3 4
  119.073 258875.6 44
  140.026 16107 2
  145.0887 14057.1 2
  152.0261 32741.5 5
  154.0419 1840177.2 313
  168.0579 7712.5 1
  180.0575 69767.9 11
  195.0685 207907 35
  197.0842 5870663.4 999
//