MassBank Record: MSBNK-Keio_Univ-KO001940
ACCESSION: MSBNK-Keio_Univ-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$LINK: PUBCHEM
SID:4319
CH$LINK: INCHIKEY
HZSAJDVWZRBGIF-UHFFFAOYSA-O
CH$LINK: COMPTOX
DTXSID6048389
AC$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
//