MassBank Record: MSBNK-Osaka_Univ-OUF00095
ACCESSION: MSBNK-Osaka_Univ-OUF00095
RECORD_TITLE: Aconitic acid; GC-EI-TOF; MS; n TMS; RT:663.645 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$NAME: Aconitate
CH$NAME: Aconitic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C6H6O6
CH$EXACT_MASS: 174.01644
CH$SMILES: OC(=O)CC(=CC(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-
CH$LINK: CAS
585-84-2
CH$LINK: CHEBI
16383 32805
CH$LINK: CHEMSPIDER
558863
CH$LINK: KEGG
C00417
CH$LINK: PUBCHEM
CID:643757
CH$LINK: INCHIKEY
GTZCVFVGUGFEME-IWQZZHSRSA-N
CH$LINK: COMPTOX
DTXSID30883449
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$CHROMATOGRAPHY: RETENTION_INDEX 1737.160
AC$CHROMATOGRAPHY: RETENTION_TIME 663.645 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-0002-0940000000-3ab0a8161f2ec8f04452
PK$NUM_PEAK: 165
PK$PEAK: m/z int. rel.int.
85 12 12
86 3 3
87 10 10
88 4 4
89 9 9
90 1 1
91 1 1
92 2 2
93 18 18
94 3 3
95 24 24
96 21 21
97 69 69
98 13 13
99 15 15
100 3 3
101 8 8
102 4 4
103 19 19
104 3 3
105 8 8
106 1 1
107 3 3
108 2 2
109 4 4
110 6 6
111 13 13
112 8 8
113 10 10
114 1 1
115 17 17
116 8 8
117 30 30
118 5 5
119 15 15
120 2 2
121 5 5
122 1 1
123 6 6
124 1 1
125 4 4
126 2 2
127 5 5
128 2 2
129 4 4
130 1 1
131 39 39
132 8 8
133 151 151
134 22 22
135 20 20
136 2 2
137 2 2
138 1 1
139 9 9
140 7 7
141 23 23
142 5 5
143 13 13
144 2 2
145 4 4
146 1 1
147 999 999
148 163 163
149 181 181
150 23 23
151 11 11
152 1 1
153 1 1
154 2 2
155 12 12
156 8 8
157 19 19
158 4 4
159 5 5
160 1 1
161 3 3
163 3 3
168 1 1
169 19 19
170 4 4
171 9 9
172 2 2
173 4 4
174 1 1
175 1 1
177 7 7
178 1 1
179 1 1
182 4 4
183 12 12
184 24 24
185 10 10
186 3 3
187 1 1
189 2 2
190 1 1
191 5 5
192 1 1
193 1 1
195 2 2
197 1 1
199 4 4
200 1 1
201 4 4
202 2 2
203 1 1
205 2 2
207 9 9
208 2 2
209 1 1
211 191 191
212 32 32
213 21 21
214 5 5
215 83 83
216 18 18
217 9 9
218 1 1
221 15 15
222 4 4
223 2 2
227 2 2
228 14 14
229 282 282
230 63 63
231 28 28
232 4 4
233 1 1
243 3 3
244 1 1
245 5 5
246 1 1
256 5 5
257 17 17
258 7 7
259 5 5
260 1 1
271 2 2
272 15 15
273 10 10
274 3 3
275 2 2
276 1 1
285 84 84
286 20 20
287 23 23
288 5 5
289 2 2
300 16 16
301 5 5
302 2 2
303 6 6
304 3 3
305 1 1
331 1 1
333 1 1
346 15 15
347 6 6
348 3 3
374 4 4
375 83 83
376 32 32
377 15 15
378 4 4
//
system version 2.2.8-SNAPSHOT