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MassBank Record: WA000174

4-CPA; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: WA000174
RECORD_TITLE: 4-CPA; LC-ESI-QQ; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: 4-CPA
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H7ClO3
CH$EXACT_MASS: 186.00837
CH$SMILES: OC(=O)COc(c1)ccc(Cl)c1
CH$IUPAC: InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
CH$LINK: CAS 122-88-3
CH$LINK: INCHIKEY SODPIMGUZLOIPE-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9034282

AC$INSTRUMENT: QuattroPremier XE, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 184.8
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-004i-0900000000-4de6ee1a82a99028e405
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  68 8 8
  91 67 67
  110 8 8
  119 8 8
  125 12 12
  127 999 999
  128 12 12
  141 8 8
  149 8 8
  194 8 8
//

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