ACCESSION: MSBNK-Keio_Univ-KO003755
RECORD_TITLE: Pyridoxine; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-001i-0900000000-882ee900a8bba08e2c7c
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  43.200 74257.5 1
  53.300 34653.5 1
  55.200 113861.5 1
  65.000 183168.5 1
  66.300 54455.5 1
  67.100 128713.0 1
  68.100 118812.0 1
  69.200 202970.5 2
  77.100 2128715.0 16
  77.700 232673.5 2
  79.300 3955449.5 29
  79.800 643565.0 5
  81.300 2821785.0 21
  82.400 678218.5 5
  83.200 301980.5 2
  89.200 19802.0 1
  90.800 287129.0 2
  92.100 133663.5 1
  93.200 460396.5 3
  94.100 1133664.5 8
  95.300 658416.5 5
  96.100 4777232.5 35
  97.200 247525.0 2
  97.400 24752.5 1
  105.000 84158.5 1
  106.000 5589114.5 41
  107.000 618812.5 5
  107.900 202970.5 2
  109.200 579208.5 4
  110.000 113861.5 1
  116.000 49505.0 1
  122.100 331683.5 2
  123.300 2722775.0 20
  124.200 12722785.0 94
  126.300 44554.5 1
  132.900 99010.0 1
  134.000 135163501.5 999
  135.100 282178.5 2
  137.000 797030.5 6
  137.600 39604.0 1
  142.000 9901.0 1
  150.000 1014852.5 8
  150.700 24752.5 1
  152.300 32178250.0 238
  168.500 44554.5 1
  170.400 287129.0 2
//