MassBank Record: MSBNK-Osaka_Univ-OUF00140
ACCESSION: MSBNK-Osaka_Univ-OUF00140
RECORD_TITLE: Citric acid; GC-EI-TOF; MS; n TMS; RT:692.409 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$NAME: Citric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C6H8O7
CH$EXACT_MASS: 192.02700
CH$SMILES: OC(=O)CC(O)(CC(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
CH$LINK: CAS
77-92-9
CH$LINK: CHEBI
16947 30769 35810 35809 35806 35802
CH$LINK: CHEMSPIDER
305
CH$LINK: KEGG
C00158 D00037 D00962 D00966 D00967 D01936 D01992 D01994 D02023 D02120 D02127 D02464 D02877 D03854 D03450 D03405 D03265 D03184 D03128 D00845 D00803 D00774 C12649 D02229 D01781 D01706 D01650 D01576 D01490 D01439 D01435 D01399 D01260 D01232 D01222 D00933
CH$LINK: PUBCHEM
CID:311
CH$LINK: INCHIKEY
KRKNYBCHXYNGOX-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID3020332
AC$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 1803.292
AC$CHROMATOGRAPHY: RETENTION_TIME 692.409 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-0002-0951000000-48857e9baebe16d9fc8d
PK$NUM_PEAK: 215
PK$PEAK: m/z int. rel.int.
85 12 12
86 5 5
87 13 13
88 9 9
89 10 10
90 3 3
91 3 3
92 4 4
93 21 21
94 3 3
95 25 25
96 5 5
97 21 21
98 6 6
99 59 59
100 9 9
101 21 21
102 8 8
103 30 30
104 5 5
105 9 9
106 1 1
107 1 1
108 2 2
109 2 2
110 1 1
111 35 35
112 4 4
113 12 12
114 5 5
115 66 66
116 32 32
117 60 60
118 8 8
119 17 17
120 2 2
121 3 3
123 1 1
124 1 1
125 2 2
126 2 2
127 5 5
128 2 2
129 104 104
130 15 15
131 88 88
132 16 16
133 175 175
134 25 25
135 21 21
136 2 2
137 1 1
138 1 1
139 19 19
140 3 3
141 30 30
142 7 7
143 67 67
144 9 9
145 10 10
146 4 4
147 999 999
148 164 164
149 179 179
150 24 24
151 14 14
152 2 2
153 1 1
154 1 1
155 5 5
156 4 4
157 25 25
158 5 5
159 8 8
160 2 2
161 7 7
162 2 2
163 17 17
164 3 3
165 2 2
169 14 14
170 3 3
171 18 18
172 5 5
173 10 10
174 2 2
175 5 5
176 1 1
177 5 5
178 1 1
179 1 1
181 1 1
182 1 1
183 130 130
184 20 20
185 45 45
186 7 7
187 4 4
188 1 1
189 14 14
190 12 12
191 16 16
192 4 4
193 4 4
194 1 1
195 1 1
199 2 2
200 1 1
201 11 11
202 2 2
203 3 3
204 9 9
205 10 10
206 3 3
207 23 23
208 5 5
209 4 4
211 169 169
212 27 27
213 34 34
214 5 5
215 28 28
216 8 8
217 46 46
218 9 9
219 7 7
220 1 1
221 71 71
222 17 17
223 10 10
224 2 2
225 1 1
227 1 1
228 1 1
229 21 21
230 7 7
231 36 36
232 9 9
233 6 6
234 1 1
241 2 2
242 1 1
243 4 4
244 5 5
245 6 6
246 2 2
247 1 1
256 1 1
257 72 72
258 18 18
259 17 17
260 4 4
261 2 2
271 1 1
272 6 6
273 550 550
274 130 130
275 59 59
276 10 10
277 2 2
285 21 21
286 6 6
287 9 9
288 2 2
289 1 1
291 2 2
292 1 1
293 1 1
301 12 12
302 3 3
303 14 14
304 6 6
305 30 30
306 10 10
307 6 6
308 2 2
309 1 1
318 1 1
319 7 7
320 2 2
321 2 2
331 4 4
332 2 2
333 8 8
334 3 3
335 2 2
336 1 1
345 1 1
346 6 6
347 101 101
348 35 35
349 19 19
350 5 5
351 1 1
362 4 4
363 72 72
364 27 27
365 13 13
366 3 3
373 1 1
374 6 6
375 78 78
376 30 30
377 17 17
378 5 5
379 2 2
380 1 1
421 1 1
422 1 1
437 1 1
464 5 5
465 29 29
466 17 17
467 8 8
468 3 3
//
system version 2.2.8-SNAPSHOT