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MassBank Record: KO009297

Thiamine monophosphate; LC-ESI-IT; MS2; m/z: 345; [M+H]+

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

ACCESSION: KO009297
RECORD_TITLE: Thiamine monophosphate; LC-ESI-IT; MS2; m/z: 345; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID T057

CH$NAME: Thiamine monophosphate
CH$NAME: Thiamin phosphate
CH$NAME: Thiamine phosphate
CH$NAME: Thiamin monophosphate
CH$NAME: TMP
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H18N4O4PS+
CH$EXACT_MASS: 345.07864
CH$SMILES: Cc(n2)nc(N)c(c2)C[n+1](c1)c(C)c(CCOP(O)(O)=O)s1
CH$IUPAC: InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1
CH$LINK: CAS 532-40-1
CH$LINK: CHEBI 18338
CH$LINK: KEGG C01081
CH$LINK: NIKKAJI J244.613H
CH$LINK: PUBCHEM SID:4319
CH$LINK: INCHIKEY HZSAJDVWZRBGIF-UHFFFAOYSA-O
CH$LINK: COMPTOX DTXSID6048389

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.80

MS$FOCUSED_ION: PRECURSOR_M/Z 345
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-00di-0940000000-741b6381c5ca97ab9d90
PK$ANNOTATION: m/z struct. num formula mass
  122.1 1 1 C6H8N3 122.07182
  126.0 1 1 C6H8NS 126.03774
  224.0 1 1 C6H11NO4PS 224.01464
  247.1 1 1 C12H15N4S 247.10174
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  97.0 409.17 1
  98.0 602.25 2
  99.1 353.80 1
  105.1 99.27 1
  120.9 24.44 1
  122.1 297454.89 999
  123.1 925.79 3
  124.1 45.16 1
  126.0 35166.14 118
  127.1 60.47 1
  134.1 35.44 1
  138.1 82.91 1
  149.0 138.41 1
  161.1 385.63 1
  164.1 36.39 1
  167.1 18.47 1
  175.0 18.85 1
  189.0 129.09 1
  206.1 176.16 1
  206.9 84.42 1
  218.2 35.36 1
  220.0 4669.65 16
  223.3 375.37 1
  224.0 150682.07 506
  225.1 161.43 1
  230.1 26.21 1
  231.2 84.16 1
  241.2 338.96 1
  245.1 59.29 1
  247.1 16860.26 57
  248.1 360.91 1
  252.9 45.00 1
  265.2 1086.16 4
  269.0 10.36 1
  274.2 29.23 1
  304.2 93.11 1
  308.1 20.00 1
  312.4 26.85 1
  324.5 47.37 1
  327.2 574.07 2
  328.1 442.38 1
  329.2 23.57 1
  336.9 79.52 1
  343.4 21.21 1
  344.2 861.83 3
  345.1 3952.20 13
//

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