ACCESSION: MSBNK-Eawag-EA281812
RECORD_TITLE: 1-(3-Chlorophenyl)piperazine; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0uxr-0900000000-a55042eda43832b42f68
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -1.17
  58.0651 C3H8N+ 1 58.0651 -0.44
  70.0652 C4H8N+ 1 70.0651 0.49
  91.0542 C7H7+ 1 91.0542 0.26
  92.062 C7H8+ 1 92.0621 -0.24
  104.0494 C7H6N+ 1 104.0495 -0.63
  110.9992 C6H4Cl+ 1 110.9996 -3.82
  112.0073 C6H5Cl+ 1 112.0074 -1.15
  117.0573 C8H7N+ 1 117.0573 -0.35
  118.0652 C8H8N+ 1 118.0651 0.63
  119.073 C8H9N+ 1 119.073 0.58
  120.081 C8H10N+ 1 120.0808 2.03
  126.0105 C6H5ClN+ 1 126.0105 0.21
  127.0181 C6H6ClN+ 1 127.0183 -1.64
  130.0652 C9H8N+ 1 130.0651 0.49
  132.0808 C9H10N+ 1 132.0808 0.26
  138.0105 C7H5ClN+ 1 138.0105 -0.24
  139.0058 C6H4ClN2+ 1 139.0058 0.63
  140.0262 C7H7ClN+ 1 140.0262 0.33
  144.0808 C10H10N+ 1 144.0808 0.1
  145.0886 C10H11N+ 1 145.0886 -0.14
  152.0261 C8H7ClN+ 1 152.0262 -0.48
  154.0419 C8H9ClN+ 1 154.0418 0.76
  160.0994 C10H12N2+ 1 160.0995 -0.31
  166.0418 C9H9ClN+ 1 166.0418 0.1
  167.0371 C8H8ClN2+ 1 167.0371 0.29
  168.0445 C8H9ClN2+ 1 168.0449 -2.48
  168.0572 C9H11ClN+ 1 168.0575 -1.57
  178.042 C10H9ClN+ 1 178.0418 0.94
  180.0576 C10H11ClN+ 1 180.0575 0.87
  195.0685 C10H12ClN2+ 1 195.0684 0.5
  197.0837 C10H14ClN2+ 1 197.084 -1.38
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  56.0494 9245.5 3
  58.0651 14890.6 5
  70.0652 63295.5 24
  91.0542 41869.9 16
  92.062 22041.4 8
  104.0494 47196.6 18
  110.9992 9064.9 3
  112.0073 11987.4 4
  117.0573 53706.9 20
  118.0652 578974.7 221
  119.073 1242146.6 475
  120.081 12253.9 4
  126.0105 16543.4 6
  127.0181 8474.6 3
  130.0652 21820.6 8
  132.0808 7343.6 2
  138.0105 35927.4 13
  139.0058 11504.8 4
  140.0262 154750 59
  144.0808 28157.2 10
  145.0886 28797.3 11
  152.0261 31243.2 11
  154.0419 2611017 999
  160.0994 9860 3
  166.0418 63155.7 24
  167.0371 11070.6 4
  168.0445 6091.4 2
  168.0572 13366.4 5
  178.042 5825.1 2
  180.0576 28848.7 11
  195.0685 108439.9 41
  197.0837 279108.1 106
//