ACCESSION: MSBNK-Keio_Univ-KO003834
RECORD_TITLE: 4-Pyridoxic 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 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 20 V

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

PK$SPLASH: splash10-014i-0900000000-2c70b549625fa141234a
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  44.700 39604.0 1
  68.800 39604.0 1
  70.900 14851.5 1
  73.100 767327.5 7
  76.100 54455.5 1
  78.200 44554.5 1
  81.000 103960.5 1
  83.000 103960.5 1
  83.400 24752.5 1
  85.000 44554.5 1
  88.900 297030.0 3
  91.200 34653.5 1
  92.300 59406.0 1
  93.300 14851.5 1
  94.900 54455.5 1
  97.100 153465.5 1
  102.200 2341586.5 20
  103.700 59406.0 1
  105.200 1529704.5 13
  105.800 237624.0 2
  106.700 346535.0 3
  109.000 128713.0 1
  110.100 103960.5 1
  111.000 69307.0 1
  113.300 920793.0 8
  117.100 173267.5 1
  119.900 113861.5 1
  120.800 217822.0 2
  122.200 44554.5 1
  123.400 59406.0 1
  124.000 64356.5 1
  131.100 252475.5 2
  135.200 717822.5 6
  136.000 64356.5 1
  138.100 1267328.0 11
  148.300 37534691.0 320
  149.100 688119.5 6
  151.300 123762.5 1
  164.800 39604.0 1
  166.300 117039721.0 999
  167.200 2306933.0 20
  183.100 29703.0 1
  184.200 17955463.5 153
//