ACCESSION: MSBNK-Keio_Univ-KO000675
RECORD_TITLE: 2,4-Dichlorobenzoic acid; LC-ESI-QQ; MS2; CE:20 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 D135

CH$NAME: 2,4-Dichlorobenzoate
CH$NAME: 2,4-Dichlorobenzoic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₄Cl₂O₂
CH$EXACT_MASS: 189.95883
CH$SMILES: OC(=O)c(c1)c(Cl)cc(Cl)c1
CH$IUPAC: InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)
CH$LINK: CAS 50-84-0
CH$LINK: CHEBI 30748
CH$LINK: KEGG C06670
CH$LINK: NIKKAJI J55.459F
CH$LINK: PUBCHEM SID:8895
CH$LINK: INCHIKEY ATCRIUVQKHMXSH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0024977

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 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 189
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-002b-2900000000-09cb33e48fe5719abb6a
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  35.200 247525.0 123
  45.300 227723.0 113
  59.000 688119.5 341
  88.100 29703.0 15
  89.300 34653.5 17
  97.300 89109.0 44
  98.600 44554.5 22
  101.000 24752.5 12
  125.100 29703.0 15
  129.000 1618813.5 803
  131.100 316832.0 157
  142.900 440594.5 218
  145.100 2014853.5 999
  153.400 64356.5 32
  157.600 24752.5 12
  171.300 34653.5 17
  189.000 143564.5 71
//