MassBank Record: KO003682

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Pyridoxal; LC-ESI-QQ; MS2; CE:20 V; [M+H]+

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

ACCESSION: KO003682
RECORD_TITLE: Pyridoxal; 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 P014

CH$NAME: Pyridoxal
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H9NO3
CH$EXACT_MASS: 167.05824
CH$SMILES: OCc(c1)c(C=O)c(O)c(C)n1
CH$IUPAC: InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
CH$LINK: CAS 66-72-8
CH$LINK: CHEBI 17310
CH$LINK: CHEMPDB PXL
CH$LINK: COMPTOX DTXSID4046020
CH$LINK: INCHIKEY RADKZDMFGJYCBB-UHFFFAOYSA-N
CH$LINK: KEGG C00250
CH$LINK: NIKKAJI J2.361B
CH$LINK: PUBCHEM SID:3549

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$FOCUSED_ION: PRECURSOR_M/Z 168
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0900000000-efa3bb6939a773839fa4
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  44.9 346535.0 5.0
  50.3 113862.0 2.0
  58.2 54455.5 1.0
  61.1 44554.5 1.0
  62.9 34653.5 1.0
  66.8 188119.0 3.0
  68.6 39604.0 1.0
  72.7 178218.0 2.0
  75.0 44554.5 1.0
  76.1 351486.0 5.0
  78.1 39604.0 1.0
  80.8 103960.0 1.0
  86.1 39604.0 1.0
  86.9 14851.5 1.0
  89.0 3207920.0 44.0
  91.2 59406.0 1.0
  93.0 39604.0 1.0
  94.0 1712870.0 24.0
  95.0 74257.5 1.0
  101.1 44554.5 1.0
  104.1 39604.0 1.0
  104.9 49505.0 1.0
  106.0 1168320.0 16.0
  107.0 133664.0 2.0
  109.2 1014850.0 14.0
  113.9 34653.5 1.0
  115.1 84158.5 1.0
  118.1 19802.0 1.0
  119.2 79208.0 1.0
  122.3 2153470.0 30.0
  123.0 193070.0 3.0
  132.0 54455.5 1.0
  133.2 341584.0 5.0
  136.2 663367.0 9.0
  138.3 14851.5 1.0
  140.1 24752.5 1.0
  148.1 59406.0 1.0
  150.2 7.27822E7 999.0
  151.3 871288.0 12.0
  168.2 3450500.0 47.0
//