MassBank Record: KO001938



 Thiamine monophosphate; LC-ESI-QQ; MS2; CE:10 V; [M-2H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001938
RECORD_TITLE: Thiamine monophosphate; LC-ESI-QQ; MS2; CE:10 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 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$LINK: PUBCHEM SID:4319
AC$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 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 343 MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H]-
PK$SPLASH: splash10-0002-9061000000-e0745325dccecbed7fd6 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 78.800 84158.5 2 96.900 43871331.0 999 142.900 19802.0 1 186.800 9901.0 1 198.800 14851.5 1 206.900 34653.5 1 222.200 3024755.5 69 245.400 25910917.0 590 253.200 54455.5 1 267.000 123762.5 3 283.000 277228.0 6 314.000 24752.5 1 343.200 9425752.0 215 //