ACCESSION: MSBNK-Keio_Univ-KO003835
RECORD_TITLE: 4-Pyridoxic acid; 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 P079

CH$NAME: 4-Pyridoxate
CH$NAME: 4-Pyridoxic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₉NO₄
CH$EXACT_MASS: 183.05316
CH$SMILES: OCc(c1)c(C(O)=O)c(O)c(C)n1
CH$IUPAC: InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)
CH$LINK: CAS 82-82-6
CH$LINK: CHEBI 17405
CH$LINK: KEGG C00847
CH$LINK: NIKKAJI J41.097G
CH$LINK: PUBCHEM SID:4104
CH$LINK: INCHIKEY HXACOUQIXZGNBF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID20861650

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 184
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-0900000000-2a37bda24c0b0f98132b
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
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//