ACCESSION: MSBNK-Keio_Univ-KO003756
RECORD_TITLE: Pyridoxine; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-003r-8900000000-ffea92733494372f905d
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  39.000 34653.5 1
  40.900 79208.0 2
  42.000 94059.5 2
  43.200 143564.5 3
  45.100 24752.5 1
  53.200 415842.0 9
  54.200 113861.5 2
  55.300 311881.5 7
  56.000 49505.0 1
  64.900 2089111.0 45
  66.000 990100.0 21
  66.900 1103961.5 24
  67.800 356436.0 8
  69.100 301980.5 6
  70.200 14851.5 1
  76.900 17430710.5 374
  78.000 1816833.5 39
  79.200 13074270.5 280
  80.000 5044559.5 108
  81.100 8366345.0 179
  82.300 846535.5 18
  83.000 168317.0 4
  85.900 19802.0 1
  89.000 94059.5 2
  90.100 24752.5 1
  91.200 905941.5 19
  92.200 202970.5 4
  93.100 618812.5 13
  94.100 4584163.0 98
  95.200 2336636.0 50
  96.100 3217825.0 69
  97.300 148515.0 3
  104.000 163366.5 4
  105.200 311881.5 7
  106.100 11752487.0 252
  107.000 1391090.5 30
  108.200 816832.5 18
  109.300 549505.5 12
  115.900 29703.0 1
  118.900 29703.0 1
  119.900 29703.0 1
  121.200 29703.0 1
  122.300 519802.5 11
  123.200 1965348.5 42
  124.100 3851489.0 83
  125.900 44554.5 1
  132.100 29703.0 1
  134.100 46564403.0 999
  135.000 198020.0 4
  136.000 89109.0 2
  137.300 628713.5 13
  149.900 257426.0 6
  152.200 1113862.5 24
//