MassBank Record: KO001941



 Thiamine monophosphate; LC-ESI-QQ; MS2; CE:40 V; [M-2H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001941
RECORD_TITLE: Thiamine monophosphate; LC-ESI-QQ; MS2; CE:40 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 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 343 MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H]-
PK$SPLASH: splash10-0002-9100000000-e38c09205c08e59648fc PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 59.200 89109.0 3 79.000 9366346.0 337 82.100 24752.5 1 96.100 39604.0 1 96.900 27797057.5 999 99.100 163366.5 6 105.000 29703.0 1 107.300 44554.5 2 112.500 49505.0 2 121.200 29703.0 1 124.100 2103962.5 76 130.900 39604.0 1 132.300 306931.0 11 145.300 39604.0 1 146.500 148515.0 5 147.200 4262380.5 153 157.200 54455.5 2 160.000 19802.0 1 163.400 39604.0 1 170.300 59406.0 2 172.700 44554.5 2 184.200 103960.5 4 196.400 59406.0 2 201.100 14851.5 1 203.500 19802.0 1 204.300 64356.5 2 211.400 257426.0 9 216.500 54455.5 2 217.600 14851.5 1 222.100 168317.0 6 230.200 99010.0 4 245.300 316832.0 11 //