MassBank Record: MSBNK-Kazusa-KZ000038
ACCESSION: MSBNK-Kazusa-KZ000038
RECORD_TITLE: DL-Isocitric acid; GC-EI-TOF; MS; 4 TMS; BP:147
DATE: 2016.01.19 (Created 2009.03.11, modified 2011.05.06)
AUTHORS: Ara T, Morishita Y, Shibata D, Kazusa DNA Research Institute
LICENSE: CC BY-SA
COMMENT: MassBase peak ID: MDGC1_01541_P000143
CH$NAME: DL-Isocitric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C6H8O7
CH$EXACT_MASS: 192.02700
CH$SMILES: OC(=O)CC(C(O)=O)C(O)C(O)=O
CH$IUPAC: InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)
CH$LINK: CAS
320-77-4
CH$LINK: KEGG
C00311
CH$LINK: INCHIKEY
ODBLHEXUDAPZAU-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID60861871
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$CHROMATOGRAPHY: COLUMN_NAME DB-17MS
AC$CHROMATOGRAPHY: RETENTION_INDEX 1870.2
AC$CHROMATOGRAPHY: RETENTION_TIME 870.763 sec
MS$FOCUSED_ION: BASE_PEAK 147
MS$FOCUSED_ION: DERIVATIVE_TYPE 4 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-0002-1952000000-7c34751686a6bdb54cab
PK$NUM_PEAK: 216
PK$PEAK: m/z int. rel.int.
82 4 4
83 146 146
84 17 17
85 21 21
86 3 3
87 10 10
88 8 8
89 8 8
90 2 2
91 1 1
92 3 3
93 13 13
94 2 2
95 40 40
96 3 3
97 9 9
98 4 4
99 19 19
100 3 3
101 16 16
102 10 10
103 21 21
104 3 3
105 7 7
106 1 1
108 1 1
109 1 1
110 2 2
111 7 7
112 2 2
113 38 38
114 6 6
115 15 15
116 31 31
117 39 39
118 6 6
119 14 14
120 2 2
121 1 1
125 2 2
126 1 1
127 7 7
128 10 10
129 85 85
130 12 12
131 55 55
132 10 10
133 121 121
134 17 17
135 13 13
136 1 1
137 1 1
139 10 10
140 1 1
141 11 11
142 4 4
143 88 88
144 12 12
145 10 10
146 3 3
147 999 999
148 155 155
149 127 127
150 15 15
151 6 6
152 1 1
154 1 1
155 3 3
156 8 8
157 41 41
158 6 6
159 5 5
160 1 1
161 8 8
162 4 4
163 5 5
164 1 1
165 1 1
169 8 8
170 1 1
171 11 11
172 2 2
173 5 5
174 1 1
175 2 2
176 1 1
177 12 12
178 2 2
179 1 1
182 1 1
183 5 5
184 2 2
185 14 14
186 2 2
187 3 3
188 1 1
189 9 9
190 5 5
191 35 35
192 7 7
193 4 4
194 1 1
199 1 1
201 4 4
202 3 3
203 17 17
204 48 48
205 14 14
206 5 5
207 11 11
208 2 2
209 1 1
211 54 54
212 8 8
213 24 24
214 4 4
215 9 9
216 3 3
217 36 36
218 8 8
219 8 8
220 3 3
221 37 37
222 9 9
223 5 5
224 1 1
228 1 1
229 8 8
230 4 4
231 10 10
232 3 3
233 1 1
243 3 3
244 4 4
245 282 282
246 113 113
247 38 38
248 8 8
249 1 1
256 1 1
257 7 7
258 3 3
259 13 13
260 4 4
261 3 3
262 1 1
263 1 1
264 1 1
265 7 7
266 3 3
267 1 1
271 1 1
272 15 15
273 341 341
274 75 75
275 31 31
276 5 5
277 1 1
284 1 1
285 22 22
286 5 5
287 5 5
288 1 1
289 1 1
291 2 2
292 2 2
293 1 1
301 4 4
302 2 2
303 15 15
304 7 7
305 29 29
306 8 8
307 4 4
308 1 1
317 1 1
318 11 11
319 112 112
320 55 55
321 24 24
322 7 7
323 2 2
331 2 2
332 1 1
333 3 3
334 3 3
335 2 2
336 1 1
346 5 5
347 70 70
348 24 24
349 13 13
350 3 3
351 1 1
362 6 6
363 46 46
364 14 14
365 7 7
366 1 1
373 1 1
374 9 9
375 72 72
376 23 23
377 12 12
378 3 3
379 1 1
389 1 1
390 7 7
391 2 2
392 1 1
464 5 5
465 34 34
466 14 14
467 7 7
468 2 2
480 1 1
//