ACCESSION: MSBNK-Keio_Univ-KO003757
RECORD_TITLE: Pyridoxine; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-0059-9100000000-ef6ae8502e892d6053f0
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  39.200 113861.5 6
  41.100 128713.0 7
  41.300 49505.0 3
  42.100 133663.5 7
  43.800 14851.5 1
  50.900 217822.0 11
  53.200 584159.0 30
  54.200 148515.0 8
  55.300 257426.0 13
  56.500 94059.5 5
  62.600 44554.5 2
  65.200 2336636.0 120
  66.000 1232674.5 63
  67.000 1623764.0 83
  68.000 420792.5 22
  69.000 89109.0 5
  69.700 64356.5 3
  77.000 19480217.5 999
  77.900 1564358.0 80
  79.000 5014856.5 257
  80.000 8074265.5 414
  81.200 4396044.0 225
  82.200 292079.5 15
  82.900 44554.5 2
  84.700 19802.0 1
  89.200 108911.0 6
  90.300 59406.0 3
  91.100 777228.5 40
  92.200 232673.5 12
  93.200 455446.0 23
  94.300 3435647.0 176
  95.100 1554457.0 80
  96.300 480198.5 25
  104.300 173267.5 9
  105.200 118812.0 6
  106.100 3940598.0 202
  107.200 712872.0 37
  108.100 613862.0 31
  109.500 44554.5 2
  122.300 326733.0 17
  123.200 287129.0 15
  124.200 336634.0 17
  133.300 59406.0 3
  134.200 4168321.0 214
  135.800 108911.0 6
  151.700 34653.5 2
//