ACCESSION: MSBNK-Eawag-EA281806
RECORD_TITLE: 1-(3-Chlorophenyl)piperazine; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0uxr-0900000000-4f1ffdc6559ba8ef8ab0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0652 C4H8N+ 1 70.0651 1.2
  77.0387 C6H5+ 1 77.0386 1.08
  91.0545 C7H7+ 1 91.0542 2.45
  92.0624 C7H8+ 1 92.0621 4
  104.0496 C7H6N+ 1 104.0495 1.58
  110.9999 C6H4Cl+ 1 110.9996 2.3
  117.0577 C8H7N+ 1 117.0573 3.67
  118.0652 C8H8N+ 1 118.0651 0.97
  119.0731 C8H9N+ 1 119.073 1.34
  120.0804 C8H10N+ 1 120.0808 -3.38
  126.0104 C6H5ClN+ 1 126.0105 -0.9
  130.0653 C9H8N+ 1 130.0651 1.11
  132.0814 C9H10N+ 1 132.0808 4.65
  138.0106 C7H5ClN+ 1 138.0105 0.77
  139.0055 C6H4ClN2+ 1 139.0058 -1.53
  140.0263 C7H7ClN+ 1 140.0262 0.76
  144.081 C10H10N+ 1 144.0808 1.63
  145.0888 C10H11N+ 1 145.0886 1.37
  152.0263 C8H7ClN+ 1 152.0262 0.77
  154.042 C8H9ClN+ 1 154.0418 1.08
  166.0418 C9H9ClN+ 1 166.0418 -0.08
  167.0372 C8H8ClN2+ 1 167.0371 0.76
  168.058 C9H11ClN+ 1 168.0575 3.13
  180.0579 C10H11ClN+ 1 180.0575 2.48
  195.0685 C10H12ClN2+ 1 195.0684 0.7
  197.084 C10H14ClN2+ 1 197.084 0.04
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  70.0652 105164.7 27
  77.0387 15634.5 4
  91.0545 52072.7 13
  92.0624 25689.3 6
  104.0496 50587 13
  110.9999 16783.1 4
  117.0577 52611 13
  118.0652 839213.2 218
  119.0731 1802324.1 469
  120.0804 25810.8 6
  126.0104 14179.1 3
  130.0653 35346.4 9
  132.0814 16856.7 4
  138.0106 57519.8 14
  139.0055 18134.7 4
  140.0263 215477.2 56
  144.081 26427.6 6
  145.0888 53197.8 13
  152.0263 40798.5 10
  154.042 3831807.6 999
  166.0418 100732.6 26
  167.0372 26681.7 6
  168.058 19116.8 4
  180.0579 47753.5 12
  195.0685 180648.4 47
  197.084 396301.2 103
//