ACCESSION: MSBNK-Keio_Univ-KO000674
RECORD_TITLE: 2,4-Dichlorobenzoic acid; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-000j-0900000000-fcc0562abbfdc15539df
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  45.100 217822.0 20
  58.800 712872.0 64
  72.400 9901.0 1
  96.600 94059.5 8
  98.700 19802.0 2
  128.800 2356438.0 212
  143.300 831684.0 75
  145.000 10277238.0 925
  153.300 74257.5 7
  156.200 54455.5 5
  157.100 44554.5 4
  158.600 24752.5 2
  189.000 11099021.0 999
//