MassBank Record: KO000472



 Thiamine pyrophosphate; LC-ESI-QQ; MS2; CE:20 V; [M-2H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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$LINK: PUBCHEM SID:3368
AC$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 //