MassBank Record: KO001936

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Thiamine; LC-ESI-QQ; MS2; CE:40 V; [M-2H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO001936
RECORD_TITLE: Thiamine; LC-ESI-QQ; MS2; CE:40 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$LINK: COMPTOX DTXSID50220251
CH$LINK: INCHIKEY JZRWCGZRTZMZEH-UHFFFAOYSA-N
CH$LINK: KEGG C00378
CH$LINK: NIKKAJI J203.781E
CH$LINK: PUBCHEM SID:3668

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 40 V

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

PK$SPLASH: splash10-0002-0900000000-4a8016299623af0c3027
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  33.3 44554.5 1.0
  37.1 69307.0 2.0
  57.5 39604.0 1.0
  59.0 311882.0 8.0
  73.3 64356.5 2.0
  76.5 24752.5 1.0
  78.4 89109.0 2.0
  81.0 29703.0 1.0
  83.0 9901.0 1.0
  85.2 19802.0 1.0
  87.3 123762.0 3.0
  88.8 14851.5 1.0
  93.3 321782.0 8.0
  95.2 49505.0 1.0
  99.8 94059.5 2.0
  104.2 138614.0 4.0
  105.0 242574.0 6.0
  106.9 39604.0 1.0
  110.9 84158.5 2.0
  112.2 49505.0 1.0
  118.2 123762.0 3.0
  119.9 797030.0 21.0
  121.4 19802.0 1.0
  122.8 14851.5 1.0
  132.1 306931.0 8.0
  136.0 29703.0 1.0
  137.4 14851.5 1.0
  145.0 391090.0 10.0
  146.5 742575.0 19.0
  147.1 3.81783E7 999.0
  160.2 9901.0 1.0
  163.6 24752.5 1.0
  171.0 103960.0 3.0
  176.0 19802.0 1.0
  190.4 19802.0 1.0
  197.2 19802.0 1.0
//