ACCESSION: MSBNK-Keio_Univ-KO000440
RECORD_TITLE: 2-Carboxybenzaldehyde; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-0a4o-9100000000-bee44eb81e35d0936cbe
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  59.000 39604.0 727
  92.100 54455.5 999
  105.200 14851.5 272
//