ACCESSION: MSBNK-Keio_Univ-KO000438
RECORD_TITLE: 2-Carboxybenzaldehyde; 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 C038

CH$NAME: 2-Carboxybenzaldehyde
CH$NAME: o-Formylbenzoic acid
CH$NAME: Phthalaldehydic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₆O₃
CH$EXACT_MASS: 150.03169
CH$SMILES: O=Cc(c1)c(ccc1)C(O)=O
CH$IUPAC: InChI=1S/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11)
CH$LINK: CAS 119-67-5
CH$LINK: CHEBI 17605
CH$LINK: KEGG C03057
CH$LINK: NIKKAJI J95.028I
CH$LINK: PUBCHEM SID:5957
CH$LINK: INCHIKEY DYNFCHNNOHNJFG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1059490

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$FOCUSED_ION: PRECURSOR_M/Z 149
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-1900000000-c649d57071eb5ae7a373
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  59.200 153465.5 14
  76.900 1663368.0 150
  86.600 29703.0 3
  104.900 11113872.5 999
  114.700 14851.5 1
  116.000 24752.5 2
  116.600 14851.5 1
  121.000 143564.5 13
  149.300 910892.0 82
//