MassBank Record: MSBNK-Keio_Univ-KO001941
ACCESSION: MSBNK-Keio_Univ-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$LINK: PUBCHEM
SID:4319
CH$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 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
//