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MassBank Record: MSBNK-Metabolon-MT000123

4-Pyridoxic acid; LC-ESI-IT; MS2; m/z: 182.1; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Metabolon-MT000123
RECORD_TITLE: 4-Pyridoxic acid; LC-ESI-IT; MS2; m/z: 182.1; [M-H]-
DATE: 2016.01.19 (Created 2009.08.07, modified 2012.10.30)
AUTHORS: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
LICENSE: CC BY-NC-ND
COPYRIGHT: Copyright (C) 2003-2009 Metabolon, Inc.

CH$NAME: 4-Pyridoxic acid
CH$NAME: pyridoxate
CH$COMPOUND_CLASS: Natural Product
CH$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$LINK: HMDB HMDB00017
CH$LINK: KEGG C00847
CH$LINK: INCHIKEY HXACOUQIXZGNBF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID20861650

AC$INSTRUMENT: LTQ XL, Thermo Finnigan
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 182.1
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-000i-0900000000-79e29b063e250dd7037b
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  108.2 0.6 6
  137.2 0.5 5
  138.1 100.0 999
  139.1 5.9 59
  164.1 0.2 2
  182.2 0.7 7
//

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