ACCESSION: MSBNK-Keio_Univ-KO001935
RECORD_TITLE: Thiamine; LC-ESI-QQ; MS2; CE:30 V; [M-2H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2012.10.22)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID T056

CH$NAME: Thiamine
CH$NAME: Aneurin
CH$NAME: Antiberiberi factor
CH$NAME: Vitamin B1
CH$NAME: Thiamin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₇N₄OS⁺
CH$EXACT_MASS: 265.11231
CH$SMILES: OCCc(s2)c(C)[n+1](c2)Cc(c1)c(N)nc(C)n1
CH$IUPAC: InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1
CH$LINK: CAS 59-43-8
CH$LINK: CHEBI 18385
CH$LINK: KEGG C00378
CH$LINK: NIKKAJI J203.781E
CH$LINK: PUBCHEM SID:3668
CH$LINK: INCHIKEY JZRWCGZRTZMZEH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50220251

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 263
MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H]-

PK$SPLASH: splash10-0002-0900000000-4d9113fdc633fb1ccbb5
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  36.900 64356.5 1
  57.000 24752.5 1
  59.100 351485.5 5
  60.900 14851.5 1
  82.900 44554.5 1
  86.900 267327.0 4
  88.400 14851.5 1
  92.900 34653.5 1
  95.300 108911.0 2
  99.200 49505.0 1
  108.700 29703.0 1
  110.900 128713.0 2
  112.300 138614.0 2
  119.800 108911.0 2
  121.600 14851.5 1
  126.700 19802.0 1
  128.700 9901.0 1
  131.900 128713.0 2
  137.400 79208.0 1
  144.600 44554.5 1
  145.400 59406.0 1
  147.100 70193139.5 999
  148.800 14851.5 1
  162.800 19802.0 1
  171.300 584159.0 8
  177.500 14851.5 1
  179.000 14851.5 1
  199.300 39604.0 1
  233.000 277228.0 4
//