MassBank Record: MSBNK-Kazusa-KZ000145
ACCESSION: MSBNK-Kazusa-KZ000145
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_05027_P000059
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 0.0000
AC$CHROMATOGRAPHY: RETENTION_TIME 870.884 sec
MS$FOCUSED_ION: BASE_PEAK 147
MS$FOCUSED_ION: DERIVATIVE_TYPE 4 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-0002-0963000000-459b45ff9246b5f55914
PK$NUM_PEAK: 222
PK$PEAK: m/z int. rel.int.
82 3 3
83 110 110
84 11 11
85 14 14
86 2 2
87 7 7
88 7 7
89 7 7
95 34 34
96 3 3
97 8 8
98 3 3
99 15 15
100 2 2
101 14 14
102 9 9
103 13 13
104 2 2
105 6 6
109 1 1
110 2 2
111 7 7
112 2 2
113 37 37
114 5 5
115 13 13
116 31 31
117 36 36
118 6 6
119 13 13
120 2 2
121 1 1
125 2 2
126 1 1
127 7 7
128 12 12
129 78 78
130 13 13
131 53 53
132 10 10
133 112 112
134 17 17
135 14 14
136 1 1
137 1 1
139 12 12
140 2 2
141 12 12
142 5 5
143 98 98
144 14 14
145 10 10
146 3 3
147 999 999
148 146 146
149 113 113
150 15 15
151 6 6
152 1 1
154 1 1
155 4 4
156 8 8
157 39 39
158 6 6
159 6 6
160 1 1
161 9 9
162 5 5
163 6 6
164 1 1
165 1 1
169 10 10
170 2 2
171 12 12
172 2 2
173 6 6
174 1 1
175 3 3
176 1 1
177 14 14
178 3 3
179 2 2
182 1 1
183 6 6
184 2 2
185 15 15
186 2 2
187 4 4
188 1 1
189 11 11
190 6 6
191 43 43
192 9 9
193 6 6
194 1 1
195 1 1
199 1 1
200 1 1
201 5 5
202 3 3
203 20 20
204 59 59
205 18 18
206 7 7
207 14 14
208 3 3
209 2 2
210 1 1
211 66 66
212 11 11
213 28 28
214 5 5
215 11 11
216 4 4
217 41 41
218 9 9
219 9 9
220 3 3
221 43 43
222 11 11
223 6 6
224 1 1
227 1 1
228 1 1
229 9 9
230 5 5
231 12 12
232 3 3
233 2 2
243 4 4
244 4 4
245 333 333
246 110 110
247 43 43
248 9 9
249 2 2
255 1 1
256 1 1
257 8 8
258 4 4
259 16 16
260 5 5
261 4 4
262 2 2
263 1 1
264 1 1
265 9 9
266 4 4
267 2 2
271 1 1
272 15 15
273 436 436
274 92 92
275 42 42
276 7 7
277 1 1
284 1 1
285 31 31
286 8 8
287 8 8
288 2 2
289 1 1
291 3 3
292 2 2
293 1 1
301 5 5
302 2 2
303 19 19
304 8 8
305 35 35
306 11 11
307 5 5
308 1 1
317 1 1
318 10 10
319 132 132
320 71 71
321 31 31
322 9 9
323 2 2
324 1 1
331 2 2
332 2 2
333 4 4
334 4 4
335 2 2
336 1 1
337 1 1
338 1 1
339 1 1
346 3 3
347 90 90
348 32 32
349 17 17
350 4 4
351 1 1
361 1 1
362 7 7
363 63 63
364 20 20
365 10 10
366 2 2
373 1 1
374 5 5
375 101 101
376 35 35
377 20 20
378 5 5
379 1 1
389 2 2
390 11 11
391 4 4
392 2 2
393 1 1
464 5 5
465 59 59
466 24 24
467 12 12
468 3 3
469 1 1
480 2 2
481 1 1
//