MassBank Record: MSBNK-Keio_Univ-KO009297
ACCESSION: MSBNK-Keio_Univ-KO009297
RECORD_TITLE: Thiamine monophosphate; LC-ESI-IT; MS2; m/z: 345; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, 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: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.80
MS$FOCUSED_ION: PRECURSOR_M/Z 345
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-00di-0940000000-741b6381c5ca97ab9d90
PK$ANNOTATION: m/z struct. num formula mass
122.1 1 1 C6H8N3 122.07182
126.0 1 1 C6H8NS 126.03774
224.0 1 1 C6H11NO4PS 224.01464
247.1 1 1 C12H15N4S 247.10174
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
97.0 409.17 1
98.0 602.25 2
99.1 353.80 1
105.1 99.27 1
120.9 24.44 1
122.1 297454.89 999
123.1 925.79 3
124.1 45.16 1
126.0 35166.14 118
127.1 60.47 1
134.1 35.44 1
138.1 82.91 1
149.0 138.41 1
161.1 385.63 1
164.1 36.39 1
167.1 18.47 1
175.0 18.85 1
189.0 129.09 1
206.1 176.16 1
206.9 84.42 1
218.2 35.36 1
220.0 4669.65 16
223.3 375.37 1
224.0 150682.07 506
225.1 161.43 1
230.1 26.21 1
231.2 84.16 1
241.2 338.96 1
245.1 59.29 1
247.1 16860.26 57
248.1 360.91 1
252.9 45.00 1
265.2 1086.16 4
269.0 10.36 1
274.2 29.23 1
304.2 93.11 1
308.1 20.00 1
312.4 26.85 1
324.5 47.37 1
327.2 574.07 2
328.1 442.38 1
329.2 23.57 1
336.9 79.52 1
343.4 21.21 1
344.2 861.83 3
345.1 3952.20 13
//