MassBank Record: MSBNK-GL_Sciences_Inc-GLS00137
ACCESSION: MSBNK-GL_Sciences_Inc-GLS00137
RECORD_TITLE: Methylsuccinic acid; EI-B; MS; 2 TMS; RT: 482.24 s
DATE: 2016.01.19 (Created 2012.08.03, modified 2013.07.31)
AUTHORS: Miyagawa H, Akimoto S, Yamasaki K, GL Sciences Inc.
LICENSE: CC BY-SA
COPYRIGHT: GLS
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$NAME: Methylsuccinic acid
CH$NAME: 2-Methylsuccinic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C5H8O4
CH$EXACT_MASS: 132.04226
CH$SMILES: OC(=O)CC(C)C(O)=O
CH$IUPAC: InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)
CH$LINK: CAS
498-21-5
CH$LINK: INCHIKEY
WXUAQHNMJWJLTG-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID9025663
AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: GAS_PRESSURE 75 kPa
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 85-500
AC$CHROMATOGRAPHY: COLUMN_NAME InertCap 5MS/NP 0.25 mmI.D. x 30 m, df=0.25 um
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 230 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 80 C(2 min)-15 C/min - 330C
AC$CHROMATOGRAPHY: RETENTION_INDEX 1330
AC$CHROMATOGRAPHY: RETENTION_TIME 482.24
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$FOCUSED_ION: DERIVATIVE_TYPE n TMS
MS$DATA_PROCESSING: WHOLE GCMSsolution
PK$SPLASH: splash10-0002-0920000000-c96774045667ea1804df
PK$NUM_PEAK: 362
PK$PEAK: m/z int. rel.int.
86.100000 3236.000000 6
87.050000 2192.000000 4
88.000000 1023.000000 2
89.050000 2261.000000 4
90.100000 375.000000 1
91.100000 329.000000 1
92.100000 79.000000 1
93.100000 193.000000 1
94.100000 108.000000 1
95.000000 337.000000 1
96.000000 2102.000000 4
97.050000 1845.000000 3
98.050000 1008.000000 2
99.050000 9739.000000 17
100.050000 1873.000000 3
101.000000 2780.000000 5
102.050000 2611.000000 5
103.050000 2233.000000 4
104.100000 442.000000 1
105.000000 1326.000000 2
106.000000 231.000000 1
107.000000 143.000000 1
108.000000 74.000000 1
109.000000 106.000000 1
110.000000 50.000000 1
111.000000 210.000000 1
112.000000 217.000000 1
113.100000 1844.000000 3
114.000000 326.000000 1
115.050000 3961.000000 7
116.050000 3683.000000 7
117.050000 11709.000000 21
118.100000 1233.000000 2
119.050000 1831.000000 3
120.000000 202.000000 1
121.000000 118.000000 1
122.100000 47.000000 1
123.050000 10162.000000 18
124.050000 1465.000000 3
125.100000 362.000000 1
126.100000 103.000000 1
127.100000 2833.000000 5
128.000000 554.000000 1
129.050000 17086.000000 30
130.100000 4174.000000 7
131.050000 10099.000000 18
132.100000 2071.000000 4
133.050000 19915.000000 36
134.050000 2933.000000 5
135.000000 2169.000000 4
136.000000 222.000000 1
137.000000 102.000000 1
138.000000 52.000000 1
139.000000 41.000000 1
140.000000 65.000000 1
141.000000 199.000000 1
142.100000 2566.000000 5
143.100000 21772.000000 39
144.100000 3486.000000 6
145.100000 3799.000000 7
146.150000 1615.000000 3
147.100000 560297.000000 999
148.100000 80010.000000 143
149.100000 47401.000000 85
150.050000 5097.000000 9
151.100000 1340.000000 2
152.100000 193.000000 1
153.100000 73.000000 1
154.100000 74.000000 1
155.100000 31.000000 1
156.100000 108.000000 1
157.100000 2151.000000 4
158.100000 7785.000000 14
159.100000 5526.000000 10
160.100000 1078.000000 2
161.100000 460.000000 1
162.100000 641.000000 1
163.100000 706.000000 1
164.100000 246.000000 1
165.100000 132.000000 1
166.100000 36.000000 1
168.100000 110.000000 1
169.000000 146.000000 1
170.000000 2793.000000 5
171.050000 1317.000000 2
172.000000 169.000000 1
173.000000 311.000000 1
174.000000 119.000000 1
175.050000 1591.000000 3
176.000000 329.000000 1
177.000000 298.000000 1
178.000000 49.000000 1
179.000000 66.000000 1
180.000000 97.000000 1
181.000000 29.000000 1
182.000000 55.000000 1
183.000000 42.000000 1
184.000000 130.000000 1
185.000000 233.000000 1
186.050000 22317.000000 40
187.050000 10272.000000 18
188.050000 2021.000000 4
189.050000 2773.000000 5
190.000000 2887.000000 5
191.050000 1546.000000 3
192.100000 361.000000 1
193.100000 153.000000 1
195.100000 110.000000 1
196.100000 82.000000 1
197.100000 11.000000 1
198.100000 78.000000 1
199.100000 60.000000 1
200.100000 182.000000 1
201.100000 270.000000 1
202.100000 79.000000 1
203.000000 646.000000 1
204.050000 13237.000000 24
205.050000 2658.000000 5
206.000000 1270.000000 2
207.000000 354.000000 1
208.000000 71.000000 1
209.000000 92.000000 1
210.000000 54.000000 1
212.000000 63.000000 1
213.000000 11.000000 1
214.000000 19.000000 1
215.000000 188.000000 1
216.100000 246.000000 1
217.050000 60235.000000 107
218.050000 12115.000000 22
219.050000 5363.000000 10
220.000000 604.000000 1
221.000000 79.000000 1
222.000000 5.000000 1
223.000000 42.000000 1
224.000000 84.000000 1
225.000000 71.000000 1
226.000000 10.000000 1
227.000000 49.000000 1
228.000000 31.000000 1
229.000000 26.000000 1
230.000000 169.000000 1
231.100000 964.000000 2
232.050000 16753.000000 30
233.100000 3806.000000 7
234.100000 1393.000000 2
235.100000 308.000000 1
236.100000 47.000000 1
237.100000 34.000000 1
239.100000 113.000000 1
240.100000 126.000000 1
242.100000 29.000000 1
243.100000 44.000000 1
245.100000 246.000000 1
246.100000 34.000000 1
247.100000 36.000000 1
248.100000 29.000000 1
249.100000 47.000000 1
250.100000 19.000000 1
251.100000 70.000000 1
253.100000 225.000000 1
254.100000 148.000000 1
255.100000 118.000000 1
256.100000 29.000000 1
257.100000 81.000000 1
258.100000 95.000000 1
259.100000 154.000000 1
260.000000 231.000000 1
261.050000 67884.000000 121
262.050000 14813.000000 26
263.050000 6586.000000 12
264.100000 1010.000000 2
265.100000 316.000000 1
266.100000 108.000000 1
267.100000 49.000000 1
268.100000 47.000000 1
269.100000 65.000000 1
270.100000 62.000000 1
271.100000 22.000000 1
272.100000 30.000000 1
273.100000 81.000000 1
274.100000 55.000000 1
275.100000 76.000000 1
276.100000 708.000000 1
277.100000 57.000000 1
278.100000 110.000000 1
279.100000 52.000000 1
280.100000 94.000000 1
281.100000 134.000000 1
282.100000 18.000000 1
284.100000 71.000000 1
287.100000 100.000000 1
289.100000 94.000000 1
291.100000 41.000000 1
292.100000 11.000000 1
293.100000 58.000000 1
294.100000 39.000000 1
295.100000 49.000000 1
298.100000 6.000000 1
299.100000 105.000000 1
300.100000 24.000000 1
302.100000 41.000000 1
303.100000 55.000000 1
304.100000 49.000000 1
307.100000 30.000000 1
308.100000 30.000000 1
310.100000 2.000000 1
311.100000 100.000000 1
312.100000 74.000000 1
313.100000 55.000000 1
314.100000 57.000000 1
315.100000 5.000000 1
316.100000 44.000000 1
317.100000 34.000000 1
319.100000 34.000000 1
320.100000 46.000000 1
322.100000 57.000000 1
323.100000 31.000000 1
324.100000 34.000000 1
325.100000 42.000000 1
327.100000 122.000000 1
328.100000 22.000000 1
329.100000 63.000000 1
331.100000 10.000000 1
333.100000 57.000000 1
334.100000 129.000000 1
336.100000 41.000000 1
337.100000 8.000000 1
338.100000 78.000000 1
339.100000 71.000000 1
340.100000 87.000000 1
341.100000 78.000000 1
343.100000 121.000000 1
345.100000 5.000000 1
347.100000 19.000000 1
348.100000 103.000000 1
349.100000 89.000000 1
350.100000 121.000000 1
351.100000 50.000000 1
352.100000 92.000000 1
354.100000 39.000000 1
355.100000 68.000000 1
357.100000 27.000000 1
358.100000 76.000000 1
359.100000 68.000000 1
362.100000 106.000000 1
363.100000 2.000000 1
364.100000 54.000000 1
365.100000 42.000000 1
366.100000 57.000000 1
367.100000 95.000000 1
368.100000 46.000000 1
369.100000 42.000000 1
371.100000 47.000000 1
372.100000 50.000000 1
373.100000 60.000000 1
374.100000 36.000000 1
375.100000 90.000000 1
376.100000 118.000000 1
377.100000 78.000000 1
378.100000 156.000000 1
379.100000 65.000000 1
380.100000 89.000000 1
381.100000 66.000000 1
382.100000 29.000000 1
383.100000 46.000000 1
384.100000 130.000000 1
385.100000 111.000000 1
386.100000 26.000000 1
387.100000 46.000000 1
388.100000 70.000000 1
390.100000 39.000000 1
391.100000 73.000000 1
392.100000 36.000000 1
393.100000 92.000000 1
394.100000 44.000000 1
395.100000 47.000000 1
396.100000 114.000000 1
397.100000 21.000000 1
398.100000 100.000000 1
399.100000 57.000000 1
401.100000 31.000000 1
402.100000 57.000000 1
403.100000 142.000000 1
404.100000 8.000000 1
405.100000 71.000000 1
406.100000 62.000000 1
408.100000 13.000000 1
409.100000 49.000000 1
411.100000 62.000000 1
412.100000 24.000000 1
413.100000 36.000000 1
414.100000 34.000000 1
415.100000 52.000000 1
416.100000 29.000000 1
418.100000 44.000000 1
420.100000 47.000000 1
421.100000 46.000000 1
422.100000 92.000000 1
423.100000 206.000000 1
424.100000 31.000000 1
425.100000 24.000000 1
426.100000 18.000000 1
427.100000 74.000000 1
428.100000 3.000000 1
429.100000 21.000000 1
431.100000 11.000000 1
432.100000 39.000000 1
433.100000 74.000000 1
435.100000 38.000000 1
436.100000 89.000000 1
437.100000 11.000000 1
438.100000 41.000000 1
439.100000 57.000000 1
441.100000 78.000000 1
442.100000 50.000000 1
443.100000 134.000000 1
445.100000 102.000000 1
446.100000 54.000000 1
447.100000 14.000000 1
448.100000 65.000000 1
450.100000 78.000000 1
451.100000 27.000000 1
452.100000 126.000000 1
453.100000 11.000000 1
454.100000 22.000000 1
457.100000 5.000000 1
458.100000 70.000000 1
459.100000 30.000000 1
461.100000 70.000000 1
462.100000 22.000000 1
464.100000 46.000000 1
465.100000 70.000000 1
466.100000 54.000000 1
468.100000 58.000000 1
469.100000 74.000000 1
471.100000 34.000000 1
472.100000 10.000000 1
473.100000 24.000000 1
475.100000 27.000000 1
476.100000 108.000000 1
477.100000 50.000000 1
478.100000 122.000000 1
479.100000 34.000000 1
480.100000 66.000000 1
482.100000 62.000000 1
483.100000 31.000000 1
485.100000 47.000000 1
486.100000 158.000000 1
487.100000 10.000000 1
488.100000 54.000000 1
489.100000 41.000000 1
490.100000 11.000000 1
491.100000 65.000000 1
492.100000 22.000000 1
493.100000 16.000000 1
494.100000 55.000000 1
495.100000 49.000000 1
496.100000 62.000000 1
497.100000 57.000000 1
498.100000 70.000000 1
499.100000 26.000000 1
//