ACCESSION: MSBNK-RIKEN_NPDepo-CB000299
RECORD_TITLE: Thiamine; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Microbe
COMMENT: Formula(Parent): C12H17N4OS
COMMENT: Bottle Name:Thiamine hydrochloride
COMMENT: PRIME Parent Name:Thiamine
COMMENT: PRIME in-house No.:0350, Pyrimidines
CH$NAME: THD
CH$NAME: Vitamin B1
CH$NAME: Thiamin
CH$NAME: Aneurine hydrochloride
CH$NAME: Betaxin
CH$NAME: Bethiazine
CH$NAME: Eskapen
CH$NAME: Thiadoxine
CH$NAME: Vinothiam
CH$NAME: Vitaneuron
CH$NAME: Thiamine
CH$COMPOUND_CLASS: Carbohydrates
CH$FORMULA: C12H17N4OS+
CH$EXACT_MASS: 265.3595
CH$SMILES: Cc1ncc(C[n+]2csc(CCO)c2C)c(=N)[nH]1
CH$IUPAC: InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1
CH$LINK: CAS
59-43-8
CH$LINK: CHEMSPIDER
5819
CH$LINK: INCHIKEY
JZRWCGZRTZMZEH-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID50220251
CH$LINK: PUBCHEM
CID:1130
AC$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
PK$SPLASH: splash10-001i-0910000000-58c3a1f548e599792363
PK$NUM_PEAK: 208
PK$PEAK: m/z int. rel.int.
111.3000 148252.5156 25
111.4000 744198.3125 132
111.5000 1164228.3750 208
111.6000 1149775.7500 205
111.7000 1247556.8750 223
111.8000 1390841.2500 248
111.9000 1337321.5000 239
112.0000 1279736.5000 228
112.1000 1357532.5000 242
112.2000 1225313.3750 219
112.3000 1204537.7500 215
112.4000 1210860.7500 216
112.5000 887031.1250 158
112.6000 926775.9375 165
112.7000 1044429.3750 186
112.8000 1168857.6250 208
112.9000 1270816.7500 227
113.0000 1180261.7500 211
113.1000 1067576.2500 190
113.2000 1277704.1250 228
113.3000 1260654.5000 225
113.4000 751424.6250 133
113.5000 262067.1094 46
113.6000 179416.0625 31
113.7000 160785.6875 27
113.8000 210692.4844 36
113.9000 235532.9688 41
114.0000 183480.8750 31
114.1000 206514.7656 36
114.2000 181900.0781 31
121.4000 1388244.2500 248
121.5000 5525992.0000 991
121.6000 4715627.0000 846
121.7000 5317896.5000 954
121.8000 5023536.5000 901
121.9000 5566640.0000 999
122.0000 5062942.0000 908
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122.4000 4383669.0000 786
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122.8000 4043240.5000 725
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123.0000 4110083.5000 737
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123.2000 3927167.7500 704
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123.4000 3228472.7500 578
123.5000 1867552.8750 334
123.6000 937954.0625 167
123.7000 649465.8125 115
123.8000 616156.8750 109
123.9000 563314.5000 100
124.0000 587929.0625 104
124.1000 592445.6875 105
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125.1000 214192.7031 37
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125.4000 442273.5625 78
125.5000 612882.5625 109
125.6000 417320.1250 73
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125.8000 418449.2500 74
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126.0000 265793.2188 46
126.1000 242872.2188 42
126.2000 236774.9844 41
126.3000 193981.6406 33
126.4000 208095.5156 36
132.3000 273584.0625 48
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138.8000 273584.0625 48
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139.0000 262405.8750 46
139.1000 137413.0469 23
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142.6000 193642.8594 33
142.7000 235194.2500 41
142.8000 292327.3438 51
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143.0000 312199.7500 55
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143.2000 286907.6250 50
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143.4000 1215490.1250 217
143.5000 2253822.2500 403
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143.8000 3179694.5000 570
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144.3000 2365378.5000 423
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145.4000 308473.6563 54
145.5000 215208.9375 37
145.6000 134703.1563 23
145.7000 178061.1094 30
145.8000 204030.7188 35
145.9000 196352.7500 34
146.0000 165302.1563 28
146.1000 172980.1250 30
148.9000 126573.5703 21
149.1000 127589.7656 21
153.0000 206401.8438 36
153.1000 292440.2813 51
153.2000 990006.0625 176
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194.0000 193642.8594 33
194.1000 297408.3750 52
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194.3000 244678.7656 42
194.4000 135267.7188 23
220.6000 142381.1719 24
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221.1000 122621.6406 21
234.6000 192400.8438 33
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234.8000 256421.5625 45
234.9000 176706.2031 30
235.0000 304747.5625 53
235.1000 272003.3438 47
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235.4000 209450.4375 36
238.9000 302263.5625 53
239.0000 154011.0313 26
253.0000 158188.7188 27
253.1000 130638.3594 22
253.2000 131315.8281 22
253.4000 127589.7656 21
264.3000 191723.3906 33
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264.7000 2228530.2500 399
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267.4000 228758.2969 40
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