ACCESSION: MSBNK-GL_Sciences_Inc-GLS00079
RECORD_TITLE: 2-MethylHippuric acid; EI-B; MS; n TMS; RT: 752.47 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: GL Sciences Inc.
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$NAME: 2-MethylHippuric acid
CH$NAME: 2-MethylHippurate
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C10H11NO3
CH$EXACT_MASS: 193.07389
CH$SMILES: OC(=O)CNC(=O)c(c1)c(C)ccc1
CH$IUPAC: InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)
CH$LINK: CAS
42013-20-7
CH$LINK: INCHIKEY
YOEBAVRJHRCKRE-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID60194818
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$CHROMATOGRAPHY: RETENTION_INDEX 1851
AC$CHROMATOGRAPHY: RETENTION_TIME 752.47
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$FOCUSED_ION: DERIVATIVE_TYPE n TMS
MS$DATA_PROCESSING: WHOLE GCMSsolution
PK$SPLASH: splash10-014i-1921000000-99d8518c7ed8a7303750
PK$NUM_PEAK: 380
PK$PEAK: m/z int. rel.int.
86.100000 1622.000000 17
87.100000 590.000000 6
88.100000 506.000000 5
89.050000 2578.000000 26
90.050000 3212.000000 33
91.050000 24232.000000 249
92.050000 2087.000000 21
93.100000 404.000000 4
94.100000 62.000000 1
95.250000 1025.000000 11
96.300000 142.000000 1
97.300000 236.000000 2
98.300000 553.000000 6
99.100000 834.000000 9
100.050000 1140.000000 12
101.100000 695.000000 7
102.100000 687.000000 7
103.050000 1782.000000 18
104.150000 940.000000 10
105.100000 38956.000000 400
106.100000 3191.000000 33
107.100000 409.000000 4
108.100000 92.000000 1
109.100000 201.000000 2
110.100000 142.000000 1
111.100000 281.000000 3
112.100000 185.000000 2
113.100000 279.000000 3
114.100000 250.000000 3
115.100000 506.000000 5
116.050000 1572.000000 16
117.050000 5164.000000 53
118.100000 8796.000000 90
119.050000 97191.000000 999
120.100000 8230.000000 85
121.100000 839.000000 9
122.100000 127.000000 1
123.100000 154.000000 2
124.100000 60.000000 1
125.100000 121.000000 1
126.100000 215.000000 2
127.100000 274.000000 3
128.100000 434.000000 4
129.050000 1832.000000 19
130.100000 3273.000000 34
131.100000 2986.000000 31
132.100000 2100.000000 22
133.100000 3562.000000 37
134.100000 562.000000 6
135.100000 881.000000 9
136.100000 127.000000 1
138.100000 113.000000 1
139.100000 113.000000 1
140.100000 188.000000 2
141.100000 244.000000 3
142.150000 1216.000000 12
143.200000 250.000000 3
144.200000 370.000000 4
145.200000 1017.000000 10
146.100000 823.000000 8
147.100000 8609.000000 88
148.050000 1464.000000 15
149.100000 1386.000000 14
150.100000 252.000000 3
151.100000 90.000000 1
152.100000 62.000000 1
153.100000 156.000000 2
154.100000 158.000000 2
155.100000 190.000000 2
156.100000 127.000000 1
157.100000 268.000000 3
158.100000 614.000000 6
159.100000 402.000000 4
160.100000 151.000000 2
161.100000 119.000000 1
162.100000 308.000000 3
163.100000 367.000000 4
164.100000 49.000000 1
165.100000 60.000000 1
166.100000 106.000000 1
167.100000 134.000000 1
168.100000 95.000000 1
169.100000 268.000000 3
170.100000 222.000000 2
171.100000 327.000000 3
172.100000 316.000000 3
173.100000 129.000000 1
174.100000 1774.000000 18
175.100000 1927.000000 20
176.050000 849.000000 9
177.050000 8007.000000 82
178.100000 1351.000000 14
179.100000 388.000000 4
180.100000 191.000000 2
181.100000 167.000000 2
182.100000 65.000000 1
183.100000 86.000000 1
184.100000 175.000000 2
185.100000 289.000000 3
186.100000 497.000000 5
187.100000 338.000000 3
188.100000 540.000000 6
189.100000 238.000000 2
190.050000 1673.000000 17
191.050000 1218.000000 13
192.100000 5542.000000 57
193.100000 1122.000000 12
194.100000 394.000000 4
195.100000 169.000000 2
196.100000 154.000000 2
197.100000 143.000000 1
198.100000 175.000000 2
199.100000 65.000000 1
200.100000 73.000000 1
201.100000 434.000000 4
202.100000 505.000000 5
203.000000 462.000000 5
204.050000 7666.000000 79
205.050000 1568.000000 16
206.050000 5204.000000 53
207.000000 1444.000000 15
208.000000 378.000000 4
209.000000 337.000000 3
210.000000 19.000000 1
211.000000 118.000000 1
212.000000 54.000000 1
213.000000 202.000000 2
214.000000 185.000000 2
215.000000 201.000000 2
216.000000 158.000000 2
217.000000 186.000000 2
218.100000 3652.000000 38
219.100000 1431.000000 15
220.100000 8934.000000 92
221.050000 1747.000000 18
222.000000 434.000000 4
223.000000 161.000000 2
224.000000 81.000000 1
225.000000 24.000000 1
226.000000 108.000000 1
227.000000 231.000000 2
228.000000 103.000000 1
229.000000 156.000000 2
230.000000 63.000000 1
231.000000 210.000000 2
232.000000 959.000000 10
233.000000 183.000000 2
234.000000 404.000000 4
237.000000 166.000000 2
238.000000 22.000000 1
239.000000 106.000000 1
240.000000 71.000000 1
241.000000 222.000000 2
242.000000 97.000000 1
243.000000 177.000000 2
244.000000 111.000000 1
245.000000 11.000000 1
246.000000 98.000000 1
247.100000 4439.000000 46
248.100000 1159.000000 12
249.100000 465.000000 5
250.100000 698.000000 7
251.100000 156.000000 2
252.100000 110.000000 1
253.100000 111.000000 1
254.100000 106.000000 1
255.100000 119.000000 1
257.100000 86.000000 1
258.100000 274.000000 3
259.100000 3.000000 1
260.100000 108.000000 1
261.100000 46.000000 1
262.100000 82.000000 1
263.100000 97.000000 1
264.100000 167.000000 2
265.100000 1570.000000 16
266.100000 254.000000 3
267.100000 188.000000 2
268.100000 98.000000 1
269.100000 95.000000 1
270.100000 60.000000 1
271.100000 22.000000 1
272.100000 18.000000 1
273.100000 62.000000 1
275.100000 90.000000 1
276.100000 24.000000 1
277.100000 150.000000 2
278.150000 1448.000000 15
279.200000 308.000000 3
280.200000 158.000000 2
281.200000 81.000000 1
282.200000 92.000000 1
283.200000 90.000000 1
284.200000 63.000000 1
285.200000 2246.000000 23
286.200000 586.000000 6
287.200000 146.000000 2
288.200000 121.000000 1
291.200000 52.000000 1
292.200000 362.000000 4
293.100000 156.000000 2
294.100000 3625.000000 37
295.100000 897.000000 9
296.100000 394.000000 4
297.100000 185.000000 2
298.100000 38.000000 1
299.100000 13.000000 1
300.100000 95.000000 1
301.100000 16.000000 1
302.100000 73.000000 1
303.100000 89.000000 1
304.100000 196.000000 2
307.100000 41.000000 1
308.100000 27.000000 1
309.100000 138.000000 1
310.100000 65.000000 1
311.100000 137.000000 1
312.100000 95.000000 1
313.100000 38.000000 1
314.100000 100.000000 1
315.100000 57.000000 1
316.100000 140.000000 1
317.100000 68.000000 1
318.100000 11.000000 1
319.100000 103.000000 1
320.100000 222.000000 2
321.200000 292.000000 3
322.150000 25732.000000 264
323.100000 6786.000000 70
324.100000 2572.000000 26
325.100000 617.000000 6
326.100000 92.000000 1
327.100000 79.000000 1
328.100000 105.000000 1
329.100000 10.000000 1
330.100000 55.000000 1
331.100000 39.000000 1
332.100000 2.000000 1
333.100000 87.000000 1
334.100000 63.000000 1
335.100000 24.000000 1
336.150000 2493.000000 26
337.200000 3657.000000 38
338.150000 965.000000 10
339.200000 537.000000 6
340.200000 116.000000 1
341.200000 44.000000 1
342.200000 24.000000 1
343.200000 29.000000 1
345.200000 14.000000 1
346.200000 22.000000 1
347.200000 89.000000 1
348.200000 102.000000 1
349.200000 126.000000 1
350.200000 22.000000 1
351.200000 34.000000 1
353.200000 42.000000 1
355.200000 2.000000 1
356.200000 33.000000 1
357.200000 57.000000 1
358.200000 102.000000 1
359.200000 57.000000 1
360.200000 34.000000 1
361.200000 110.000000 1
362.200000 38.000000 1
363.200000 118.000000 1
364.200000 19.000000 1
365.200000 42.000000 1
366.200000 70.000000 1
367.200000 95.000000 1
368.200000 98.000000 1
369.200000 47.000000 1
370.200000 86.000000 1
371.200000 57.000000 1
372.200000 24.000000 1
373.200000 2.000000 1
374.200000 100.000000 1
375.200000 70.000000 1
376.200000 122.000000 1
377.200000 66.000000 1
379.200000 57.000000 1
380.200000 78.000000 1
381.200000 68.000000 1
382.200000 71.000000 1
383.200000 94.000000 1
385.200000 33.000000 1
387.200000 60.000000 1
388.200000 22.000000 1
389.200000 38.000000 1
390.200000 42.000000 1
391.200000 94.000000 1
392.200000 30.000000 1
393.200000 29.000000 1
395.200000 138.000000 1
396.200000 3.000000 1
397.200000 50.000000 1
399.200000 50.000000 1
400.200000 38.000000 1
401.200000 79.000000 1
402.200000 26.000000 1
403.200000 94.000000 1
404.200000 60.000000 1
405.200000 121.000000 1
406.200000 113.000000 1
407.200000 39.000000 1
409.200000 24.000000 1
410.200000 114.000000 1
411.200000 10.000000 1
413.200000 114.000000 1
414.200000 86.000000 1
415.200000 135.000000 1
416.200000 92.000000 1
417.200000 118.000000 1
418.200000 41.000000 1
419.200000 135.000000 1
420.200000 82.000000 1
421.200000 71.000000 1
422.200000 73.000000 1
423.200000 108.000000 1
425.200000 58.000000 1
426.200000 47.000000 1
427.200000 90.000000 1
428.200000 47.000000 1
429.200000 18.000000 1
430.200000 39.000000 1
431.200000 55.000000 1
433.200000 22.000000 1
434.200000 71.000000 1
435.200000 70.000000 1
436.200000 42.000000 1
437.200000 63.000000 1
438.200000 22.000000 1
439.200000 33.000000 1
441.200000 8.000000 1
442.200000 2.000000 1
443.200000 78.000000 1
444.200000 3.000000 1
445.200000 16.000000 1
446.200000 62.000000 1
447.200000 97.000000 1
448.200000 27.000000 1
449.200000 54.000000 1
451.200000 22.000000 1
452.200000 167.000000 2
453.200000 49.000000 1
454.200000 68.000000 1
456.200000 54.000000 1
458.200000 24.000000 1
459.200000 19.000000 1
462.200000 86.000000 1
463.200000 26.000000 1
464.200000 36.000000 1
465.200000 18.000000 1
466.200000 11.000000 1
467.200000 46.000000 1
468.200000 3.000000 1
470.200000 44.000000 1
471.200000 100.000000 1
472.200000 81.000000 1
473.200000 154.000000 2
474.200000 36.000000 1
475.200000 92.000000 1
477.200000 68.000000 1
478.200000 71.000000 1
479.200000 13.000000 1
480.200000 42.000000 1
481.200000 36.000000 1
482.200000 31.000000 1
484.200000 46.000000 1
485.200000 11.000000 1
487.200000 3.000000 1
488.200000 39.000000 1
489.200000 30.000000 1
491.200000 41.000000 1
492.200000 34.000000 1
493.200000 143.000000 1
494.200000 106.000000 1
495.200000 33.000000 1
496.200000 79.000000 1
498.200000 46.000000 1
//
