MassBank Record: MSBNK-Osaka_Univ-OUF00152
ACCESSION: MSBNK-Osaka_Univ-OUF00152
RECORD_TITLE: D-(+)-Galacturonic acid; GC-EI-TOF; MS; n TMS; RT:750.776 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 1946.218
AC$CHROMATOGRAPHY: RETENTION_TIME 750.776 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-001j-0922000000-688eaa116a112a6450f9
PK$NUM_PEAK: 247
PK$PEAK: m/z int. rel.int.
85 25 25
86 16 16
87 24 24
88 12 12
89 302 302
90 30 30
91 16 16
92 1 1
93 3 3
94 2 2
95 1 1
96 10 10
97 3 3
98 6 6
99 32 32
100 49 49
101 52 52
102 70 70
103 362 362
104 40 40
105 75 75
106 6 6
107 1 1
110 1 1
111 10 10
112 5 5
113 15 15
114 27 27
115 32 32
116 27 27
117 61 61
118 10 10
119 39 39
120 5 5
121 3 3
125 2 2
126 11 11
127 22 22
128 12 12
129 102 102
130 55 55
131 123 123
132 27 27
133 307 307
134 44 44
135 27 27
136 3 3
138 1 1
139 1 1
140 3 3
141 7 7
142 13 13
143 274 274
144 43 43
145 32 32
146 7 7
147 999 999
148 164 164
149 112 112
150 16 16
151 8 8
152 2 2
153 1 1
154 6 6
155 4 4
156 5 5
157 13 13
158 13 13
159 12 12
160 441 441
161 69 69
162 24 24
163 44 44
164 7 7
165 3 3
166 2 2
167 1 1
168 3 3
169 2 2
170 5 5
171 117 117
172 35 35
173 25 25
174 10 10
175 18 18
176 3 3
177 17 17
178 3 3
179 2 2
182 6 6
183 8 8
184 2 2
185 3 3
186 3 3
187 7 7
188 4 4
189 185 185
190 52 52
191 80 80
192 17 17
193 9 9
194 3 3
198 1 1
199 1 1
200 5 5
201 7 7
202 3 3
203 12 12
204 99 99
205 48 48
206 15 15
207 29 29
208 6 6
209 4 4
210 3 3
211 1 1
212 1 1
213 1 1
214 17 17
215 13 13
216 10 10
217 146 146
218 37 37
219 89 89
220 27 27
221 53 53
222 13 13
223 6 6
224 2 2
225 1 1
228 5 5
229 12 12
230 9 9
231 24 24
232 9 9
233 21 21
234 7 7
235 11 11
236 4 4
237 2 2
240 3 3
241 2 2
242 3 3
243 3 3
244 3 3
245 37 37
246 12 12
247 7 7
248 3 3
249 1 1
251 1 1
254 1 1
255 1 1
256 5 5
257 6 6
258 2 2
259 1 1
260 1 1
261 5 5
262 3 3
263 4 4
264 1 1
265 2 2
271 1 1
273 2 2
274 11 11
275 3 3
276 2 2
277 28 28
278 11 11
279 5 5
280 2 2
282 2 2
283 1 1
284 1 1
287 3 3
288 2 2
289 2 2
290 1 1
291 22 22
292 156 156
293 58 58
294 26 26
295 5 5
296 1 1
302 1 1
303 1 1
304 4 4
305 68 68
306 33 33
307 18 18
308 4 4
314 3 3
316 1 1
317 1 1
318 10 10
319 8 8
320 5 5
321 6 6
322 2 2
328 3 3
330 1 1
331 1 1
332 24 24
333 748 748
334 287 287
335 140 140
336 38 38
337 14 14
338 3 3
344 1 1
345 10 10
346 4 4
347 6 6
348 3 3
349 1 1
351 1 1
356 1 1
360 1 1
361 8 8
362 2 2
363 1 1
364 1 1
367 1 1
377 1 1
378 1 1
379 2 2
381 1 1
388 1 1
392 1 1
393 11 11
394 7 7
395 3 3
396 1 1
397 1 1
418 1 1
419 6 6
420 4 4
421 2 2
422 4 4
423 47 47
424 28 28
425 13 13
426 3 3
437 1 1
451 2 2
452 2 2
//
system version 2.2.8-SNAPSHOT