ACCESSION: EA281813
RECORD_TITLE: 1-(3-Chlorophenyl)piperazine; LC-ESI-ITFT; MS2; 90%; R=30000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2011 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
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  56.0495 1 C3H6N+ 56.0495 -0.46
  58.0651 1 C3H8N+ 58.0651 -0.44
  70.0651 1 C4H8N+ 70.0651 0.2
  77.0386 1 C6H5+ 77.0386 0.3
  91.0542 1 C7H7+ 91.0542 0.15
  92.062 1 C7H8+ 92.0621 -0.02
  98.9995 1 C5H4Cl+ 98.9996 -0.75
  104.0495 1 C7H6N+ 104.0495 0.23
  105.0446 1 C6H5N2+ 105.0447 -0.9
  110.9997 1 C6H4Cl+ 110.9996 0.41
  112.0075 1 C6H5Cl+ 112.0074 0.72
  113.0152 1 C6H6Cl+ 113.0153 -0.48
  117.0573 1 C8H7N+ 117.0573 0.34
  118.0652 1 C8H8N+ 118.0651 0.63
  119.073 1 C8H9N+ 119.073 0.41
  120.0808 1 C8H10N+ 120.0808 0.12
  126.0105 1 C6H5ClN+ 126.0105 -0.03
  127.0183 1 C6H6ClN+ 127.0183 -0.14
  130.0651 1 C9H8N+ 130.0651 0.19
  132.0808 1 C9H10N+ 132.0808 0.41
  138.0105 1 C7H5ClN+ 138.0105 -0.02
  139.0058 1 C6H4ClN2+ 139.0058 0.27
  140.0262 1 C7H7ClN+ 140.0262 0.05
  144.0808 1 C10H10N+ 144.0808 0.38
  145.0886 1 C10H11N+ 145.0886 0.06
  151.0185 1 C8H6ClN+ 151.0183 1.07
  152.0261 1 C8H7ClN+ 152.0262 -0.35
  154.0419 1 C8H9ClN+ 154.0418 0.69
  160.0999 1 C10H12N2+ 160.0995 2.56
  166.0418 1 C9H9ClN+ 166.0418 -0.14
  167.037 1 C8H8ClN2+ 167.0371 -0.07
  168.0452 1 C8H9ClN2+ 168.0449 1.62
  168.0574 1 C9H11ClN+ 168.0575 -0.2
  178.0421 1 C10H9ClN+ 178.0418 1.55
  180.057 1 C10H11ClN+ 180.0575 -2.68
  195.0685 1 C10H12ClN2+ 195.0684 0.6
  197.0841 1 C10H14ClN2+ 197.084 0.34
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  56.0495 6806 5
  58.0651 10651.5 8
  70.0651 35699.3 26
  77.0386 26104.1 19
  91.0542 76555 57
  92.062 41855.5 31
  98.9995 8074.6 6
  104.0495 101248.2 76
  105.0446 3202.4 2
  110.9997 19056.6 14
  112.0075 28524.8 21
  113.0152 4453 3
  117.0573 76428.2 57
  118.0652 1139156.8 860
  119.073 1117672.9 844
  120.0808 17898.8 13
  126.0105 27681.1 20
  127.0183 19536.5 14
  130.0651 20560.6 15
  132.0808 7269.3 5
  138.0105 51288.8 38
  139.0058 68328.5 51
  140.0262 165018.1 124
  144.0808 27126.6 20
  145.0886 10458.5 7
  151.0185 3888.7 2
  152.0261 17756.6 13
  154.0419 1321743.1 999
  160.0999 6613.7 4
  166.0418 53782.7 40
  167.037 5298.2 4
  168.0452 5692.1 4
  168.0574 6702.8 5
  178.0421 4572.2 3
  180.057 5940.9 4
  195.0685 16056.4 12
  197.0841 20629.9 15
