ACCESSION: MSBNK-Keio_Univ-KO000474
RECORD_TITLE: Thiamine pyrophosphate; 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 C077

CH$NAME: Cocarboxylase
CH$NAME: Thiamin pyrophosphate
CH$NAME: TPP
CH$NAME: Thiamine diphosphate
CH$NAME: ThPP
CH$NAME: Thiamin diphosphate
CH$NAME: Thiamine pyrophosphate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₉N₄O₇P₂S⁺
CH$EXACT_MASS: 425.04497
CH$SMILES: Cc(n2)nc(N)c(c2)C[n+1](c1)c(C)c(CCOP(O)(=O)OP(O)(O)=O)s1
CH$IUPAC: InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1
CH$LINK: CAS 154-87-0
CH$LINK: CHEBI 18290
CH$LINK: KEGG C00068
CH$LINK: NIKKAJI J237.475G
CH$LINK: PUBCHEM SID:3368
CH$LINK: INCHIKEY AYEKOFBPNLCAJY-UHFFFAOYSA-O
CH$LINK: COMPTOX DTXSID2048404

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$FOCUSED_ION: PRECURSOR_M/Z 423
MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H]-

PK$SPLASH: splash10-004i-9822000000-670f784e69ef56047333
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  58.900 24752.5 7
  79.000 3495053.0 999
  97.300 44554.5 13
  132.100 39604.0 11
  158.900 1653467.0 473
  176.900 1732675.0 495
  200.700 69307.0 20
  240.500 9901.0 3
  243.000 39604.0 11
  259.200 49505.0 14
  284.400 881189.0 252
  302.100 1138615.0 325
//