MassBank Record: MSBNK-Osaka_Univ-OUF00240
ACCESSION: MSBNK-Osaka_Univ-OUF00240
RECORD_TITLE: Gluconic acid; GC-EI-TOF; MS; n TMS; RT:764.344 sec
DATE: 2016.01.19 (Created 2010.05.20, modified 2013.04.24)
AUTHORS: Tsujimoto Y, Tsugawa H, Bamba T, Fukusaki E, engineering department, Osaka Univ.
LICENSE: CC BY-SA
COMMENT: The chemical compound was chemically modified with N-methyl-N-trimethylsilyl-trifluoroacetamide (MSTFA) before GC-MS analysis. When it has two or more functional groups, this modification gave a mixture of the TMS derivatives having different number of TMS groups at different functional groups.
CH$NAME: Gluconic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C6H12O7
CH$EXACT_MASS: 196.05830
CH$SMILES: OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O
CH$IUPAC: InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1
CH$LINK: CAS
526-95-4
CH$LINK: CHEBI
18391 33198
CH$LINK: CHEMSPIDER
10240
CH$LINK: KEGG
C08038 C11852 C12278 C13511 D00642 D00858 D00935 D01298 D02010 D02390 D02395
CH$LINK: PUBCHEM
CID:10690
CH$LINK: INCHIKEY
RGHNJXZEOKUKBD-SQOUGZDYSA-N
CH$LINK: COMPTOX
DTXSID8027169
AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies
AC$INSTRUMENT_TYPE: GC-EI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: HELIUM_FLOW 1 ml/min
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 85-500
AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 230 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 80 C (Duration 2 min)-330 C (rate: 15 C/min; Duration 6 min)
AC$CHROMATOGRAPHY: RETENTION_INDEX 1980.611
AC$CHROMATOGRAPHY: RETENTION_TIME 764.344 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-0002-0932000000-202af87cea2d1f7184ab
PK$NUM_PEAK: 212
PK$PEAK: m/z int. rel.int.
85 13 13
86 3 3
87 20 20
88 14 14
89 57 57
90 6 6
91 2 2
92 2 2
93 2 2
95 2 2
97 19 19
98 3 3
99 16 16
100 3 3
101 53 53
102 58 58
103 406 406
104 42 42
105 23 23
106 2 2
107 7 7
109 1 1
111 8 8
112 1 1
113 16 16
114 4 4
115 19 19
116 20 20
117 233 233
118 26 26
119 28 28
120 4 4
121 2 2
125 3 3
126 1 1
127 9 9
128 2 2
129 187 187
130 51 51
131 94 94
132 17 17
133 182 182
134 28 28
135 17 17
136 2 2
139 1 1
141 7 7
142 5 5
143 117 117
144 16 16
145 17 17
146 4 4
147 999 999
148 163 163
149 107 107
150 14 14
151 7 7
153 9 9
154 1 1
155 5 5
156 2 2
157 85 85
158 12 12
159 10 10
160 2 2
161 11 11
162 1 1
163 12 12
164 2 2
165 1 1
169 23 23
170 3 3
171 26 26
172 4 4
173 6 6
174 1 1
175 20 20
176 3 3
177 9 9
178 1 1
185 1 1
187 2 2
188 1 1
189 124 124
190 35 35
191 73 73
192 16 16
193 7 7
194 1 1
195 1 1
197 13 13
198 2 2
199 2 2
200 1 1
201 6 6
202 2 2
203 15 15
204 115 115
205 210 210
206 47 47
207 39 39
208 8 8
209 3 3
211 1 1
215 7 7
216 2 2
217 248 248
218 55 55
219 49 49
220 20 20
221 56 56
222 15 15
223 8 8
227 4 4
228 1 1
229 30 30
230 9 9
231 16 16
232 5 5
233 2 2
235 1 1
241 4 4
242 1 1
243 10 10
244 4 4
245 20 20
246 5 5
247 3 3
249 1 1
250 1 1
257 3 3
258 1 1
259 5 5
261 2 2
263 1 1
265 5 5
266 1 1
269 6 6
270 1 1
271 4 4
272 1 1
277 41 41
278 16 16
279 10 10
280 2 2
281 1 1
289 1 1
291 25 25
292 219 219
293 74 74
294 37 37
295 8 8
296 2 2
304 5 5
305 101 101
306 37 37
307 34 34
308 10 10
309 3 3
310 1 1
315 5 5
316 1 1
317 4 4
318 5 5
319 97 97
320 36 36
321 24 24
322 5 5
323 1 1
330 1 1
331 18 18
332 17 17
333 217 217
334 81 81
335 39 39
336 10 10
337 2 2
343 2 2
344 1 1
345 13 13
346 5 5
347 2 2
349 1 1
358 2 2
359 36 36
360 14 14
361 8 8
362 1 1
379 3 3
380 1 1
389 1 1
390 1 1
393 4 4
394 2 2
395 1 1
405 4 4
406 5 5
407 3 3
408 1 1
421 3 3
422 5 5
423 29 29
424 16 16
425 7 7
426 2 2
432 1 1
433 18 18
434 13 13
435 20 20
436 10 10
437 5 5
438 1 1
//
system version 2.2.8-SNAPSHOT