MassBank Record: KO001942



 Thiamine monophosphate; LC-ESI-QQ; MS2; CE:50 V; [M-2H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001942
RECORD_TITLE: Thiamine monophosphate; LC-ESI-QQ; MS2; CE:50 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 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 343 MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H]-
PK$SPLASH: splash10-002b-9100000000-0d7ccbe037bbaf91e911 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 59.100 44554.5 3 78.800 16381204.5 999 80.300 19802.0 1 95.700 24752.5 2 97.100 14777242.5 901 99.100 133663.5 8 107.100 89109.0 5 120.100 24752.5 2 124.200 871288.0 53 132.100 386139.0 24 138.500 19802.0 1 147.300 3252478.5 198 170.000 14851.5 1 173.600 19802.0 1 183.900 29703.0 2 211.100 74257.5 5 228.600 9901.0 1 //