ACCESSION: MSBNK-Keio_Univ-KO000532
RECORD_TITLE: 4-CPA; LC-ESI-QQ; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID C151

CH$NAME: p-Chlorophenoxyacetate
CH$NAME: 4-CPA
CH$NAME: 4-Chlorophenoxyacetate
CH$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: KEGG C07088
CH$LINK: NIKKAJI J2.495C
CH$LINK: PUBCHEM SID:9299
CH$LINK: INCHIKEY SODPIMGUZLOIPE-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9034282

AC$INSTRUMENT: API3000, Applied Biosystems
AC$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$FOCUSED_ION: PRECURSOR_M/Z 185
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-1900000000-5fb971c4186ed0169f2b
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  35.300 69307.0 3
  43.100 148515.0 6
  45.000 49505.0 2
  47.100 19802.0 1
  57.000 99010.0 4
  59.200 376238.0 16
  73.200 1188120.0 49
  74.900 183168.5 8
  78.900 638614.5 26
  87.300 1836635.5 76
  91.200 128713.0 5
  97.100 232673.5 10
  103.000 376238.0 16
  105.000 138614.0 6
  110.900 168317.0 7
  127.000 24143588.5 999
  131.000 94059.5 4
  141.600 29703.0 1
  149.000 801981.0 33
  185.600 59406.0 2
//