MassBank Record: MSBNK-Osaka_Univ-OUF00023
ACCESSION: MSBNK-Osaka_Univ-OUF00023
RECORD_TITLE: 2-Dehydro-D-gluconic acid; GC-EI-TOF; MS; n TMS; RT:711.613 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$NAME: 2-Dehydro-D-gluconate
CH$NAME: 2-Dehydro-D-gluconic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C6H10O7
CH$EXACT_MASS: 194.04265
CH$SMILES: OCC(O)C(O)C(O)C(=O)C(O)=O
CH$IUPAC: InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/t2-,3-,4+/m1/s1
CH$LINK: CAS
669-90-9
CH$LINK: CHEBI
16808 27469
CH$LINK: CHEMSPIDER
2299693
CH$LINK: PUBCHEM
CID:3035456
CH$LINK: INCHIKEY
VBUYCZFBVCCYFD-JJYYJPOSSA-N
CH$LINK: COMPTOX
DTXSID9027287
AC$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 1849.566
AC$CHROMATOGRAPHY: RETENTION_TIME 711.613 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-0uxs-1931000000-8d3c4f3f6395ae978ce0
PK$NUM_PEAK: 267
PK$PEAK: m/z int. rel.int.
85 29 29
86 33 33
87 26 26
88 16 16
89 302 302
90 31 31
91 15 15
92 3 3
93 3 3
94 5 5
95 5 5
96 13 13
97 3 3
98 15 15
99 18 18
100 21 21
101 66 66
102 34 34
103 999 999
104 102 102
105 65 65
106 6 6
107 2 2
108 1 1
109 1 1
110 3 3
111 7 7
112 4 4
113 35 35
114 27 27
115 23 23
116 23 23
117 246 246
118 29 29
119 30 30
120 5 5
121 3 3
122 1 1
124 4 4
125 1 1
126 20 20
127 10 10
128 21 21
129 124 124
130 22 22
131 103 103
132 22 22
133 247 247
134 35 35
135 24 24
136 4 4
137 2 2
138 2 2
139 2 2
140 6 6
141 6 6
142 19 19
143 32 32
144 8 8
145 17 17
146 3 3
147 829 829
148 137 137
149 91 91
150 12 12
151 6 6
152 5 5
153 2 2
154 4 4
155 4 4
156 8 8
157 21 21
158 16 16
159 12 12
160 4 4
161 8 8
162 2 2
163 32 32
164 6 6
165 3 3
166 5 5
167 3 3
168 8 8
169 2 2
170 10 10
171 6 6
172 133 133
173 34 34
174 25 25
175 24 24
176 7 7
177 19 19
178 4 4
179 2 2
182 6 6
183 2 2
184 48 48
185 11 11
186 223 223
187 69 69
188 34 34
189 93 93
190 28 28
191 72 72
192 18 18
193 10 10
194 9 9
195 4 4
196 4 4
197 3 3
198 12 12
199 3 3
200 14 14
201 235 235
202 54 54
203 32 32
204 72 72
205 78 78
206 21 21
207 21 21
208 5 5
209 1 1
210 8 8
211 1 1
212 7 7
213 2 2
214 23 23
215 10 10
216 21 21
217 472 472
218 103 103
219 55 55
220 9 9
221 29 29
222 8 8
223 4 4
226 1 1
227 2 2
228 4 4
229 7 7
230 13 13
231 13 13
232 4 4
233 1 1
234 1 1
238 1 1
240 8 8
241 2 2
242 5 5
243 1 1
244 4 4
245 2 2
246 10 10
247 3 3
248 1 1
249 1 1
250 1 1
251 1 1
252 1 1
253 1 1
254 3 3
255 3 3
256 8 8
257 3 3
258 12 12
259 12 12
260 7 7
261 4 4
262 1 1
263 1 1
264 1 1
265 2 2
266 1 1
267 1 1
268 2 2
269 1 1
270 4 4
271 1 1
272 2 2
273 1 1
274 2 2
275 2 2
276 41 41
277 48 48
278 20 20
279 9 9
280 3 3
281 1 1
282 1 1
283 1 1
284 4 4
286 3 3
287 1 1
288 19 19
289 9 9
290 9 9
291 12 12
292 5 5
293 2 2
294 1 1
300 1 1
301 1 1
302 4 4
303 3 3
304 3 3
305 5 5
306 5 5
307 50 50
308 20 20
309 9 9
310 1 1
314 6 6
315 2 2
316 3 3
317 1 1
318 2 2
319 7 7
320 3 3
321 1 1
328 3 3
329 1 1
330 4 4
331 2 2
332 5 5
333 2 2
334 1 1
335 1 1
344 3 3
345 1 1
346 4 4
347 5 5
348 16 16
349 223 223
350 95 95
351 43 43
352 12 12
353 3 3
357 1 1
358 2 2
360 1 1
362 1 1
363 1 1
372 2 2
373 1 1
374 2 2
377 2 2
378 22 22
379 10 10
380 4 4
381 1 1
388 1 1
390 8 8
391 4 4
392 2 2
402 1 1
404 2 2
405 1 1
406 1 1
432 1 1
436 1 1
446 3 3
447 2 2
448 1 1
462 1 1
478 3 3
479 1 1
480 1 1
//
system version 2.2.8-SNAPSHOT