ACCESSION: MSBNK-Keio_Univ-KO003754
RECORD_TITLE: Pyridoxine; 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 P053

CH$NAME: Pyridoxine
CH$NAME: Pyridoxol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₁₁NO₃
CH$EXACT_MASS: 169.07389
CH$SMILES: OCc(c1)c(CO)c(O)c(C)n1
CH$IUPAC: InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
CH$LINK: CAS 65-23-6
CH$LINK: CHEBI 16709
CH$LINK: KEGG C00314
CH$LINK: NIKKAJI J2.356F
CH$LINK: PUBCHEM SID:3608
CH$LINK: INCHIKEY LXNHXLLTXMVWPM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4023541

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$FOCUSED_ION: PRECURSOR_M/Z 170
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0900000000-137080765c0035b45258
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  44.800 9901.0 1
  69.200 123762.5 1
  77.400 29703.0 1
  78.800 143564.5 1
  79.900 34653.5 1
  81.000 79208.0 1
  82.000 54455.5 1
  83.200 163366.5 1
  83.400 44554.5 1
  91.400 64356.5 1
  93.100 183168.5 1
  93.800 34653.5 1
  95.300 158416.0 1
  96.000 717822.5 4
  97.000 202970.5 1
  105.900 252475.5 1
  106.800 232673.5 1
  109.200 495050.0 2
  109.900 24752.5 1
  111.000 89109.0 1
  121.000 306931.0 2
  123.100 386139.0 2
  124.200 3673271.0 18
  134.100 46059452.0 228
  135.100 306931.0 2
  136.800 69307.0 1
  150.300 227723.0 1
  151.200 29703.0 1
  152.300 201416043.0 999
  153.300 1163367.5 6
  170.100 31658447.5 157
//