ACCESSION: MSBNK-Keio_Univ-KO000472
RECORD_TITLE: Thiamine pyrophosphate; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-0udi-0309000000-b196fd5684e86907d04e
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  58.800 29703.0 2
  116.200 178218.0 14
  158.700 39604.0 3
  177.000 4717826.5 377
  201.300 54455.5 4
  243.300 44554.5 4
  244.800 54455.5 4
  255.000 54455.5 4
  259.400 39604.0 3
  272.700 39604.0 3
  273.300 14851.5 1
  302.300 12500012.5 999
  303.300 24752.5 2
  341.600 39604.0 3
  362.300 19802.0 2
  423.200 638614.5 51
//