MassBank Record: MSBNK-Waters-WA000171
ACCESSION: MSBNK-Waters-WA000171
RECORD_TITLE: 4-CPA; LC-ESI-QQ; MS2; CE:5 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 5 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: splash10-000i-0900000000-92ffd117ebb16ead3612
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
126 27 27
185 999 999
//