ACCESSION: MSBNK-Eawag-EA281807
RECORD_TITLE: 1-(3-Chlorophenyl)piperazine; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0gb9-0900000000-ffa868d7cd2f5dd55b0a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 -0.46
  58.0652 C3H8N+ 1 58.0651 1.45
  70.0651 C4H8N+ 1 70.0651 -0.65
  77.0386 C6H5+ 1 77.0386 -0.22
  91.0542 C7H7+ 1 91.0542 -0.62
  92.0621 C7H8+ 1 92.0621 0.2
  98.9997 C5H4Cl+ 1 98.9996 0.87
  104.0494 C7H6N+ 1 104.0495 -0.34
  105.0445 C6H5N2+ 1 105.0447 -2.14
  110.9996 C6H4Cl+ 1 110.9996 0.23
  112.0074 C6H5Cl+ 1 112.0074 -0.35
  113.0156 C6H6Cl+ 1 113.0153 2.71
  117.0574 C8H7N+ 1 117.0573 0.85
  118.0652 C8H8N+ 1 118.0651 0.21
  119.0729 C8H9N+ 1 119.073 -0.09
  120.0807 C8H10N+ 1 120.0808 -0.71
  126.0105 C6H5ClN+ 1 126.0105 0.37
  127.0183 C6H6ClN+ 1 127.0183 -0.54
  130.0651 C9H8N+ 1 130.0651 0.19
  132.0813 C9H10N+ 1 132.0808 3.89
  138.0105 C7H5ClN+ 1 138.0105 0.27
  139.0057 C6H4ClN2+ 1 139.0058 -0.59
  140.0261 C7H7ClN+ 1 140.0262 -0.45
  144.0805 C10H10N+ 1 144.0808 -2.19
  145.0886 C10H11N+ 1 145.0886 0.06
  152.026 C8H7ClN+ 1 152.0262 -0.88
  154.0417 C8H9ClN+ 1 154.0418 -0.41
  160.0994 C10H12N2+ 1 160.0995 -0.5
  166.0416 C9H9ClN+ 1 166.0418 -1.53
  180.0581 C10H11ClN+ 1 180.0575 3.65
  195.0686 C10H12ClN2+ 1 195.0684 1.42
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  56.0495 16962.5 8
  58.0652 19004.1 9
  70.0651 62094 31
  77.0386 40851.2 20
  91.0542 139815.7 71
  92.0621 67967.6 34
  98.9997 16325.3 8
  104.0494 148279.4 75
  105.0445 12260.1 6
  110.9996 37036.6 18
  112.0074 54440.4 27
  113.0156 13193.9 6
  117.0574 97768.4 49
  118.0652 1789620.5 910
  119.0729 1735517.6 883
  120.0807 17239.6 8
  126.0105 42081.6 21
  127.0183 36542.3 18
  130.0651 39857.5 20
  132.0813 14626.3 7
  138.0105 85711.8 43
  139.0057 90138.5 45
  140.0261 276773.3 140
  144.0805 41968.5 21
  145.0886 25498.7 12
  152.026 39776.4 20
  154.0417 1963013.8 999
  160.0994 13424.5 6
  166.0416 76951 39
  180.0581 9640.7 4
  195.0686 27977.8 14
//