ACCESSION: MSBNK-Keio_Univ-KO003833
RECORD_TITLE: 4-Pyridoxic 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 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 10 V

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

PK$SPLASH: splash10-001i-0900000000-4f9434fb63b0ad0ce994
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  45.700 9901.0 1
  49.800 24752.5 1
  70.800 29703.0 1
  74.000 19802.0 1
  76.000 79208.0 1
  78.000 84158.5 1
  80.100 49505.0 1
  82.900 34653.5 1
  84.100 14851.5 1
  87.800 19802.0 1
  92.700 59406.0 1
  94.200 59406.0 1
  95.200 64356.5 1
  97.900 29703.0 1
  102.200 257426.0 1
  105.100 801981.0 3
  105.900 267327.0 1
  107.100 193069.5 1
  109.400 49505.0 1
  110.200 34653.5 1
  113.000 113861.5 1
  116.200 29703.0 1
  116.900 29703.0 1
  120.500 54455.5 1
  121.300 59406.0 1
  122.300 1128714.0 5
  123.400 94059.5 1
  124.300 579208.5 2
  130.300 79208.0 1
  131.000 782179.0 3
  133.800 99010.0 1
  135.300 2173269.5 9
  137.000 133663.5 1
  138.200 138614.0 1
  139.200 14851.5 1
  148.100 3415845.0 14
  149.300 737624.5 3
  152.300 1519803.5 6
  166.300 23638637.5 95
  167.300 6163372.5 25
  184.200 249326982.0 999
  201.800 14851.5 1
  212.900 9901.0 1
//