ACCESSION: MSBNK-Keio_Univ-KO001933
RECORD_TITLE: Thiamine; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-03di-0090000000-872150be83cbd75d8ecf
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  37.200 64356.5 1
  58.900 202970.5 2
  94.600 64356.5 1
  126.500 9901.0 1
  141.300 128713.0 1
  144.900 34653.5 1
  147.100 1782180.0 17
  153.100 34653.5 1
  165.200 84158.5 1
  171.000 1455447.0 14
  181.500 19802.0 1
  185.700 24752.5 1
  186.900 44554.5 1
  199.200 49505.0 1
  201.600 24752.5 1
  203.100 123762.5 1
  203.700 14851.5 1
  217.000 14851.5 1
  219.000 118812.0 1
  231.000 94059.5 1
  233.200 28945573.5 283
  245.200 34653.5 1
  263.100 102257528.0 999
//