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MassBank Record: KO001936

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$LINK: KEGG C00378
CH$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 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.
  33.300 44554.5 1
  37.100 69307.0 2
  57.500 39604.0 1
  59.000 311881.5 8
  73.300 64356.5 2
  76.500 24752.5 1
  78.400 89109.0 2
  81.000 29703.0 1
  83.000 9901.0 1
  85.200 19802.0 1
  87.300 123762.5 3
  88.800 14851.5 1
  93.300 321782.5 8
  95.200 49505.0 1
  99.800 94059.5 2
  104.200 138614.0 4
  105.000 242574.5 6
  106.900 39604.0 1
  110.900 84158.5 2
  112.200 49505.0 1
  118.200 123762.5 3
  119.900 797030.5 21
  121.400 19802.0 1
  122.800 14851.5 1
  132.100 306931.0 8
  136.000 29703.0 1
  137.400 14851.5 1
  145.000 391089.5 10
  146.500 742575.0 19
  147.100 38178256.0 999
  160.200 9901.0 1
  163.600 24752.5 1
  171.000 103960.5 3
  176.000 19802.0 1
  190.400 19802.0 1
  197.200 19802.0 1
//

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