MassBank Record: KO001940



 Thiamine monophosphate; LC-ESI-QQ; MS2; CE:30 V; [M-2H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001940
RECORD_TITLE: Thiamine monophosphate; LC-ESI-QQ; MS2; CE:30 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 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 343 MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H]-
PK$SPLASH: splash10-0002-9120000000-0eeedd4046716a3a15d0 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 59.200 49505.0 1 79.000 3168320.0 88 97.000 35881224.0 999 98.900 178218.0 5 107.300 54455.5 2 112.400 44554.5 1 120.700 29703.0 1 124.200 3727726.5 104 130.900 79208.0 2 132.100 198020.0 6 138.300 29703.0 1 146.300 59406.0 2 147.100 2490101.5 69 152.700 24752.5 1 156.600 24752.5 1 160.300 54455.5 2 162.900 59406.0 2 172.700 44554.5 1 176.800 24752.5 1 184.300 69307.0 2 184.700 34653.5 1 187.000 49505.0 1 189.100 34653.5 1 200.800 24752.5 1 204.500 84158.5 2 207.000 103960.5 3 211.200 361386.5 10 218.100 59406.0 2 222.200 3480201.5 97 228.000 29703.0 1 229.800 64356.5 2 242.900 34653.5 1 245.400 5673273.0 158 260.800 118812.0 3 265.000 9901.0 1 283.600 94059.5 3 //