MassBank Record: MSBNK-RIKEN-PR010151
ACCESSION: MSBNK-RIKEN-PR010151
RECORD_TITLE: DL-Isocitric acid; GC-EI-TOF; MS; 4 TMS; BP:73
DATE: 2016.01.19 (Created 2006.12.21, modified 2011.05.06)
AUTHORS: Kusano M, Fukushima A, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
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$LINK: CAS
1637-73-6
CH$LINK: NIKKAJI
J195.269B
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$CHROMATOGRAPHY: RETENTION_INDEX 1797.8
AC$CHROMATOGRAPHY: RETENTION_TIME 474.94 sec
MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C18H40O7Si4
MS$FOCUSED_ION: DERIVATIVE_MASS 480.18511
MS$FOCUSED_ION: DERIVATIVE_TYPE 4 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-00di-9420000000-4e1a59fe735855d52ce2
PK$NUM_PEAK: 159
PK$PEAK: m/z int. rel.int.
60 6 6
61 14 14
62 2 2
63 2 2
65 1 1
66 9 9
67 20 20
69 2 2
70 6 6
71 5 5
72 37 37
73 999 999
74 94 94
75 112 112
76 10 10
77 32 32
78 3 3
79 8 8
81 2 2
82 2 2
83 51 51
84 5 5
85 8 8
86 1 1
87 4 4
88 3 3
89 3 3
92 1 1
93 1 1
95 12 12
96 1 1
97 3 3
98 1 1
99 6 6
100 1 1
101 6 6
102 3 3
103 8 8
104 1 1
105 2 2
111 2 2
112 1 1
113 17 17
114 2 2
115 6 6
116 12 12
117 17 17
118 2 2
119 5 5
127 3 3
128 4 4
129 28 28
130 4 4
131 22 22
132 4 4
133 52 52
134 7 7
135 6 6
139 3 3
141 3 3
142 1 1
143 22 22
144 3 3
145 2 2
147 259 259
148 42 42
149 42 42
150 5 5
151 2 2
155 1 1
156 2 2
157 14 14
158 2 2
159 2 2
161 2 2
162 1 1
163 1 1
169 2 2
171 3 3
173 1 1
177 5 5
183 1 1
185 5 5
187 1 1
189 3 3
190 1 1
191 12 12
192 2 2
193 1 1
201 1 1
203 5 5
204 14 14
205 4 4
206 1 1
207 4 4
208 1 1
211 16 16
212 2 2
213 7 7
214 1 1
215 3 3
216 1 1
217 12 12
218 2 2
219 2 2
220 1 1
221 13 13
222 3 3
223 1 1
229 2 2
230 1 1
231 3 3
232 1 1
243 1 1
245 75 75
246 22 22
247 9 9
248 1 1
257 1 1
259 4 4
260 1 1
261 1 1
265 1 1
272 4 4
273 81 81
274 19 19
275 8 8
276 1 1
285 6 6
286 1 1
287 2 2
301 1 1
303 3 3
304 1 1
305 6 6
306 2 2
318 2 2
319 28 28
320 11 11
321 5 5
322 1 1
346 1 1
347 16 16
348 5 5
349 3 3
362 1 1
363 11 11
364 3 3
365 1 1
374 2 2
375 18 18
376 6 6
377 3 3
390 2 2
391 1 1
464 2 2
465 9 9
466 4 4
467 2 2
//