MassBank Record: MSBNK-Osaka_Univ-OUF00080
ACCESSION: MSBNK-Osaka_Univ-OUF00080
RECORD_TITLE: 5-Keto-D-Gluconic acid; GC-EI-TOF; MS; n TMS; RT:742.383 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$NAME: 5-Keto-D-Gluconate
CH$NAME: 5-Keto-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
21675-47-8
CH$LINK: CHEMSPIDER
140496
CH$LINK: PUBCHEM
CID:159793
CH$LINK: INCHIKEY
VBUYCZFBVCCYFD-FLRLBIABSA-N
AC$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 1924.944
AC$CHROMATOGRAPHY: RETENTION_TIME 742.383 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-0f72-0921000000-03119f49012ca2320ed5
PK$NUM_PEAK: 253
PK$PEAK: m/z int. rel.int.
85 37 37
86 15 15
87 32 32
88 26 26
89 323 323
90 27 27
91 16 16
92 3 3
93 2 2
94 3 3
95 3 3
96 4 4
97 3 3
98 13 13
99 22 22
100 77 77
101 67 67
102 71 71
103 869 869
104 90 90
105 66 66
106 6 6
107 3 3
108 1 1
110 3 3
111 6 6
112 6 6
113 26 26
114 56 56
115 40 40
116 29 29
117 224 224
118 30 30
119 49 49
120 7 7
121 4 4
122 1 1
124 1 1
125 2 2
126 17 17
127 11 11
128 18 18
129 57 57
130 62 62
131 129 129
132 26 26
133 429 429
134 57 57
135 30 30
136 4 4
137 1 1
138 1 1
139 1 1
140 7 7
141 6 6
142 46 46
143 108 108
144 22 22
145 18 18
146 9 9
147 999 999
148 164 164
149 108 108
150 15 15
151 8 8
152 4 4
153 2 2
154 8 8
155 3 3
156 11 11
157 13 13
158 17 17
159 16 16
160 7 7
161 12 12
162 2 2
163 56 56
164 10 10
165 6 6
166 2 2
167 1 1
168 5 5
169 2 2
170 8 8
171 27 27
172 112 112
173 159 159
174 35 35
175 21 21
176 4 4
177 33 33
178 7 7
179 4 4
182 1 1
183 1 1
184 3 3
185 3 3
186 12 12
187 9 9
188 18 18
189 544 544
190 111 111
191 92 92
192 17 17
193 9 9
194 3 3
195 1 1
196 1 1
198 3 3
199 2 2
200 13 13
201 33 33
202 28 28
203 14 14
204 80 80
205 31 31
206 12 12
207 35 35
208 8 8
209 4 4
210 2 2
211 1 1
212 3 3
213 1 1
214 19 19
215 8 8
216 30 30
217 79 79
218 20 20
219 55 55
220 15 15
221 54 54
222 14 14
223 8 8
224 2 2
225 1 1
226 2 2
227 1 1
228 6 6
229 4 4
230 18 18
231 18 18
232 13 13
233 8 8
234 2 2
235 17 17
236 4 4
237 2 2
238 2 2
239 1 1
240 4 4
241 2 2
242 14 14
243 4 4
244 9 9
245 13 13
246 13 13
247 13 13
248 6 6
249 3 3
250 1 1
253 1 1
254 1 1
256 3 3
257 1 1
258 2 2
259 1 1
260 7 7
261 3 3
262 15 15
263 62 62
264 15 15
265 8 8
266 1 1
270 10 10
271 2 2
272 2 2
274 9 9
275 14 14
276 8 8
277 304 304
278 97 97
279 62 62
280 16 16
281 5 5
282 1 1
286 1 1
288 14 14
289 6 6
290 3 3
291 12 12
292 91 91
293 71 71
294 29 29
295 13 13
296 3 3
297 1 1
301 1 1
302 8 8
303 4 4
304 4 4
305 25 25
306 11 11
307 6 6
308 2 2
315 1 1
316 8 8
317 4 4
318 5 5
319 7 7
320 5 5
321 73 73
322 27 27
323 14 14
324 3 3
328 1 1
330 1 1
331 1 1
332 6 6
333 36 36
334 44 44
335 30 30
336 16 16
337 6 6
338 1 1
344 4 4
345 1 1
348 2 2
349 21 21
350 9 9
351 4 4
352 1 1
363 6 6
364 158 158
365 66 66
366 31 31
367 10 10
368 2 2
376 5 5
377 2 2
378 3 3
379 3 3
380 1 1
407 2 2
408 1 1
434 3 3
435 1 1
449 1 1
463 1 1
478 1 1
479 1 1
480 1 1
481 1 1
//