MassBank Record: KO001939



 Thiamine monophosphate; 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: KO001939
RECORD_TITLE: Thiamine monophosphate; 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 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 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 343 MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H]-
PK$SPLASH: splash10-0002-7090000000-1589324f8af1f24bc1b4 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 59.300 39604.0 1 78.900 480198.5 15 97.000 32430725.5 999 124.300 747525.5 23 138.700 9901.0 1 147.100 198020.0 6 186.500 24752.5 1 189.000 84158.5 3 201.000 39604.0 1 207.400 153465.5 5 211.200 44554.5 1 218.400 89109.0 3 222.300 15425758.0 475 245.400 24663391.0 760 253.200 29703.0 1 261.400 207921.0 6 275.100 143564.5 4 283.300 297030.0 9 343.400 153465.5 5 //