MassBank Record: MSBNK-Osaka_Univ-OUF00151
ACCESSION: MSBNK-Osaka_Univ-OUF00151
RECORD_TITLE: D-(+)-Galacturonic acid; GC-EI-TOF; MS; n TMS; RT:742.491 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$NAME: D-(+)-Galacturonic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C6H10O7
CH$EXACT_MASS: 194.04265
CH$SMILES: OC(=O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)C(O)1
CH$IUPAC: InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6?/m0/s1
CH$LINK: CAS
685-73-4
CH$LINK: CHEBI
130140
CH$LINK: CHEMSPIDER
590
CH$LINK: PUBCHEM 610
CH$LINK: INCHIKEY
AEMOLEFTQBMNLQ-YMDCURPLSA-N
AC$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 1925.216
AC$CHROMATOGRAPHY: RETENTION_TIME 742.491 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-01qa-0923000000-4fc8123f185ffcba41fa
PK$NUM_PEAK: 279
PK$PEAK: m/z int. rel.int.
85 25 25
86 27 27
87 25 25
88 11 11
89 233 233
90 22 22
91 13 13
92 2 2
93 3 3
94 3 3
95 3 3
96 2 2
97 4 4
98 8 8
99 33 33
100 45 45
101 52 52
102 61 61
103 157 157
104 20 20
105 104 104
106 12 12
107 5 5
108 1 1
109 1 1
110 4 4
111 10 10
112 11 11
113 16 16
114 45 45
115 39 39
116 27 27
117 52 52
118 10 10
119 29 29
120 5 5
121 3 3
122 1 1
123 1 1
124 2 2
125 3 3
126 11 11
127 20 20
128 22 22
129 98 98
130 46 46
131 113 113
132 24 24
133 245 245
134 37 37
135 24 24
136 3 3
137 1 1
138 2 2
139 2 2
140 5 5
141 9 9
142 22 22
143 280 280
144 41 41
145 34 34
146 8 8
147 999 999
148 162 162
149 110 110
150 15 15
151 9 9
152 6 6
153 2 2
154 4 4
155 5 5
156 7 7
157 14 14
158 24 24
159 14 14
160 812 812
161 113 113
162 40 40
163 42 42
164 8 8
165 4 4
166 4 4
167 1 1
168 10 10
169 4 4
170 9 9
171 112 112
172 29 29
173 25 25
174 16 16
175 18 18
176 4 4
177 11 11
178 2 2
179 1 1
181 1 1
182 5 5
183 3 3
184 2 2
185 4 4
186 8 8
187 5 5
188 5 5
189 205 205
190 53 53
191 83 83
192 17 17
193 10 10
194 4 4
195 1 1
196 1 1
198 4 4
199 2 2
200 7 7
201 7 7
202 4 4
203 10 10
204 106 106
205 33 33
206 13 13
207 27 27
208 6 6
209 4 4
210 4 4
211 1 1
212 1 1
213 1 1
214 6 6
215 13 13
216 41 41
217 154 154
218 36 36
219 96 96
220 21 21
221 56 56
222 13 13
223 8 8
224 3 3
225 1 1
226 3 3
227 1 1
228 7 7
229 8 8
230 9 9
231 36 36
232 15 15
233 13 13
234 12 12
235 4 4
236 2 2
237 1 1
238 1 1
239 1 1
240 7 7
241 3 3
242 6 6
243 5 5
244 6 6
245 26 26
246 13 13
247 7 7
248 6 6
249 3 3
250 1 1
251 1 1
254 1 1
255 1 1
256 12 12
257 7 7
258 3 3
259 2 2
260 2 2
261 6 6
262 10 10
263 7 7
264 2 2
265 3 3
266 1 1
267 1 1
268 2 2
269 1 1
270 1 1
272 2 2
273 2 2
274 33 33
275 10 10
276 4 4
277 36 36
278 14 14
279 10 10
280 3 3
281 1 1
282 2 2
283 1 1
284 1 1
286 1 1
288 1 1
289 1 1
290 2 2
291 18 18
292 34 34
293 17 17
294 8 8
295 2 2
302 2 2
303 3 3
304 5 5
305 70 70
306 34 34
307 17 17
308 6 6
309 1 1
314 18 18
315 6 6
316 3 3
317 2 2
318 12 12
319 6 6
320 4 4
321 6 6
322 2 2
323 1 1
328 2 2
330 5 5
331 4 4
332 19 19
333 816 816
334 276 276
335 139 139
336 34 34
337 10 10
338 2 2
344 3 3
345 8 8
346 3 3
347 3 3
348 2 2
349 1 1
351 3 3
352 1 1
353 1 1
361 3 3
362 1 1
363 2 2
364 36 36
365 15 15
366 7 7
367 4 4
368 1 1
372 1 1
373 1 1
374 1 1
376 1 1
379 2 2
380 1 1
388 9 9
389 4 4
390 2 2
391 1 1
392 1 1
393 13 13
394 8 8
395 6 6
396 2 2
397 1 1
404 1 1
418 1 1
419 6 6
420 3 3
421 2 2
422 4 4
423 47 47
424 26 26
425 13 13
426 4 4
427 1 1
451 1 1
478 2 2
479 1 1
//
system version 2.2.8-SNAPSHOT