ACCESSION: MSBNK-Eawag-EQ347002
RECORD_TITLE: ortho-Chlorophenylpiperazine; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3470

CH$NAME: ortho-Chlorophenylpiperazine
CH$NAME: 1-(2-Chlorophenyl)piperazine
CH$NAME: 1-(2-chlorophenyl)piperazine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₃ClN₂
CH$EXACT_MASS: 196.07673
CH$SMILES: c1ccc(c(c1)N2CCNCC2)Cl
CH$IUPAC: InChI=1S/C10H13ClN2/c11-9-3-1-2-4-10(9)13-7-5-12-6-8-13/h1-4,12H,5-8H2
CH$LINK: CAS 39512-50-0
CH$LINK: PUBCHEM CID:415628
CH$LINK: INCHIKEY PWZDJIUQHUGFRJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 367977
CH$LINK: COMPTOX DTXSID2057734

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 4.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 197.0839
MS$FOCUSED_ION: PRECURSOR_M/Z 197.084
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-0002-0900000000-a38571a6d26c47d4ce15
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0651 C4H8N+ 1 70.0651 -0.65
  118.0648 C8H8N+ 1 118.0651 -3.01
  119.073 C8H9N+ 1 119.073 0.25
  140.0257 C7H7ClN+ 1 140.0262 -3.45
  154.0418 C8H9ClN+ 1 154.0418 -0.22
  162.1153 C10H14N2+ 1 162.1151 0.62
  195.0685 C10H12ClN2+ 1 195.0684 0.5
  197.0839 C10H14ClN2+ 1 197.084 -0.37
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  70.0651 9571461 5
  118.0648 3995927.2 2
  119.073 9219463 5
  140.0257 2344378.5 1
  154.0418 185182048 109
  162.1153 3810440 2
  195.0685 13332041 7
  197.0839 1689415040 999
//