ACCESSION: MSBNK-GL_Sciences_Inc-GLS00049
RECORD_TITLE: Anthranilic acid; EI-B; MS; 2 TMS; RT: 645.50 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$NAME: Anthranilic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C7H7NO2
CH$EXACT_MASS: 137.04768
CH$SMILES: OC(=O)c(c1)c(N)ccc1
CH$IUPAC: InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)
CH$LINK: CAS
118-92-3
CH$LINK: CHEBI
30754
CH$LINK: KEGG
C00108
CH$LINK: PUBCHEM 3408
CH$LINK: INCHIKEY
RWZYAGGXGHYGMB-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID8020094
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$CHROMATOGRAPHY: RETENTION_INDEX 1625
AC$CHROMATOGRAPHY: RETENTION_TIME 645.40
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$DATA_PROCESSING: WHOLE GCMSsolution
PK$SPLASH: splash10-014i-0490000000-4165d1d7b8fff53889dd
PK$NUM_PEAK: 377
PK$PEAK: m/z int. rel.int.
85.950000 2194.000000 1
87.000000 2876.000000 2
88.050000 1911.000000 1
89.050000 7905.000000 5
90.100000 6028.000000 4
91.050000 59219.000000 38
92.050000 32705.000000 21
93.050000 7137.000000 5
94.350000 1581.000000 1
95.350000 3490.000000 2
96.450000 7139.000000 5
97.350000 2522.000000 2
98.350000 812.000000 1
99.100000 798.000000 1
100.050000 2320.000000 1
101.050000 1219.000000 1
102.100000 2358.000000 2
103.050000 7372.000000 5
104.050000 6010.000000 4
105.050000 15131.000000 10
106.050000 5695.000000 4
107.050000 3915.000000 3
108.500000 3071.000000 2
109.450000 1242.000000 1
109.750000 1304.000000 1
110.700000 2676.000000 2
111.650000 1163.000000 1
113.050000 1059.000000 1
114.000000 401.000000 1
115.050000 12109.000000 8
116.050000 6892.000000 4
117.150000 20188.000000 13
118.100000 176550.000000 113
119.050000 34352.000000 22
120.050000 20378.000000 13
121.050000 11918.000000 8
122.050000 3776.000000 2
123.000000 2423.000000 2
123.600000 455.000000 1
124.650000 1038.000000 1
125.600000 41391.000000 26
126.550000 6118.000000 4
128.000000 1418.000000 1
129.050000 1492.000000 1
130.100000 9318.000000 6
131.050000 24647.000000 16
132.050000 33881.000000 22
133.050000 129006.000000 82
134.050000 97268.000000 62
135.050000 26682.000000 17
136.050000 7865.000000 5
137.050000 1990.000000 1
138.000000 394.000000 1
139.000000 137.000000 1
140.000000 220.000000 1
141.000000 476.000000 1
142.000000 708.000000 1
143.000000 831.000000 1
144.050000 1493.000000 1
145.100000 5404.000000 3
146.100000 12254.000000 8
147.100000 108686.000000 69
148.100000 57215.000000 37
149.050000 159557.000000 102
150.100000 44871.000000 29
151.050000 15453.000000 10
152.050000 4149.000000 3
153.100000 857.000000 1
154.100000 394.000000 1
155.100000 422.000000 1
156.100000 593.000000 1
157.100000 602.000000 1
158.100000 4473.000000 3
159.050000 2613.000000 2
160.050000 6984.000000 4
161.050000 1963.000000 1
162.050000 8935.000000 6
163.100000 3975.000000 3
164.100000 6279.000000 4
165.050000 2634.000000 2
166.100000 647.000000 1
167.100000 454.000000 1
168.100000 268.000000 1
169.100000 145.000000 1
170.100000 457.000000 1
171.100000 268.000000 1
172.050000 2010.000000 1
173.150000 1244.000000 1
174.100000 51025.000000 33
175.050000 9687.000000 6
176.050000 37655.000000 24
177.050000 6834.000000 4
178.000000 15775.000000 10
179.000000 7374.000000 5
180.000000 5020.000000 3
181.000000 2308.000000 1
182.000000 657.000000 1
183.000000 265.000000 1
184.000000 410.000000 1
185.000000 202.000000 1
186.000000 342.000000 1
187.000000 183.000000 1
188.050000 1492.000000 1
189.050000 983.000000 1
190.050000 4765.000000 3
191.150000 5674.000000 4
192.050000 108251.000000 69
193.000000 23828.000000 15
194.050000 12738.000000 8
195.000000 2449.000000 2
196.000000 948.000000 1
197.000000 294.000000 1
198.000000 186.000000 1
199.000000 110.000000 1
200.000000 54.000000 1
201.000000 210.000000 1
202.000000 1809.000000 1
203.000000 630.000000 1
203.950000 3839.000000 2
205.000000 2458.000000 2
206.050000 4294.000000 3
207.050000 4257.000000 3
208.050000 85566.000000 55
209.050000 19164.000000 12
210.000000 33097.000000 21
211.000000 6326.000000 4
212.000000 2564.000000 2
213.000000 383.000000 1
214.000000 846.000000 1
215.000000 418.000000 1
216.000000 706.000000 1
217.000000 406.000000 1
218.050000 1848.000000 1
219.000000 1558.000000 1
220.000000 5519.000000 4
221.050000 1503.000000 1
222.100000 9882.000000 6
223.100000 2570.000000 2
224.050000 11163.000000 7
225.050000 2321.000000 1
226.000000 788.000000 1
227.000000 281.000000 1
228.000000 63.000000 1
229.000000 124.000000 1
230.000000 508.000000 1
231.050000 915.000000 1
232.050000 136782.000000 87
233.000000 32718.000000 21
234.000000 16564.000000 11
234.950000 2768.000000 2
236.000000 2108.000000 1
237.000000 510.000000 1
238.000000 769.000000 1
239.000000 230.000000 1
240.000000 10.000000 1
241.000000 154.000000 1
242.000000 66.000000 1
243.000000 695.000000 1
244.000000 372.000000 1
245.000000 239.000000 1
246.000000 1990.000000 1
247.150000 1064.000000 1
248.050000 18366.000000 12
249.050000 4796.000000 3
250.050000 20273.000000 13
251.050000 4641.000000 3
252.050000 2116.000000 1
253.100000 503.000000 1
254.100000 62.000000 1
255.100000 60.000000 1
256.100000 42.000000 1
257.100000 118.000000 1
259.100000 87.000000 1
260.100000 102.000000 1
261.100000 102.000000 1
262.100000 162.000000 1
263.100000 436.000000 1
264.050000 18759.000000 12
265.150000 17952.000000 11
266.100000 1562729.000000 999
267.100000 345351.000000 221
268.100000 149966.000000 96
269.050000 23124.000000 15
270.050000 3955.000000 3
271.100000 519.000000 1
272.100000 58.000000 1
273.100000 87.000000 1
274.100000 21.000000 1
276.100000 119.000000 1
277.100000 79.000000 1
278.100000 346.000000 1
279.100000 234.000000 1
280.150000 4603.000000 3
281.100000 127868.000000 82
282.100000 33815.000000 22
283.150000 13373.000000 9
284.050000 1971.000000 1
285.100000 206.000000 1
286.100000 111.000000 1
287.100000 82.000000 1
288.100000 8.000000 1
289.100000 38.000000 1
291.100000 55.000000 1
292.100000 44.000000 1
297.100000 62.000000 1
298.100000 36.000000 1
299.100000 60.000000 1
300.100000 14.000000 1
302.100000 47.000000 1
303.100000 70.000000 1
304.100000 127.000000 1
305.100000 161.000000 1
306.100000 11.000000 1
307.100000 60.000000 1
308.100000 52.000000 1
309.100000 71.000000 1
311.100000 71.000000 1
312.100000 95.000000 1
313.100000 175.000000 1
314.100000 50.000000 1
315.100000 2.000000 1
316.100000 41.000000 1
317.100000 31.000000 1
318.100000 95.000000 1
320.100000 10.000000 1
321.100000 71.000000 1
322.100000 10.000000 1
323.100000 79.000000 1
324.100000 19.000000 1
326.100000 54.000000 1
327.100000 270.000000 1
328.100000 66.000000 1
329.100000 44.000000 1
330.100000 135.000000 1
331.100000 114.000000 1
332.100000 27.000000 1
333.100000 22.000000 1
334.100000 102.000000 1
335.100000 78.000000 1
336.100000 66.000000 1
337.100000 102.000000 1
338.100000 191.000000 1
339.100000 68.000000 1
340.100000 105.000000 1
341.100000 70.000000 1
342.100000 33.000000 1
343.100000 132.000000 1
344.100000 21.000000 1
345.100000 21.000000 1
346.100000 137.000000 1
347.100000 106.000000 1
348.100000 98.000000 1
350.100000 49.000000 1
351.100000 52.000000 1
352.100000 153.000000 1
353.100000 24.000000 1
354.100000 108.000000 1
355.100000 42.000000 1
356.100000 6.000000 1
357.100000 57.000000 1
358.100000 143.000000 1
360.100000 58.000000 1
361.100000 114.000000 1
362.100000 42.000000 1
363.100000 19.000000 1
364.100000 81.000000 1
365.100000 78.000000 1
366.100000 108.000000 1
367.100000 57.000000 1
368.100000 105.000000 1
369.100000 68.000000 1
370.100000 113.000000 1
372.100000 87.000000 1
373.100000 49.000000 1
375.100000 16.000000 1
376.100000 3.000000 1
377.100000 38.000000 1
378.100000 33.000000 1
379.100000 111.000000 1
380.100000 44.000000 1
381.100000 103.000000 1
382.100000 66.000000 1
383.100000 26.000000 1
385.100000 13.000000 1
387.100000 151.000000 1
389.100000 5.000000 1
390.100000 58.000000 1
391.100000 29.000000 1
392.100000 30.000000 1
393.100000 5.000000 1
395.100000 19.000000 1
396.100000 21.000000 1
397.100000 6.000000 1
401.100000 16.000000 1
402.100000 33.000000 1
403.100000 16.000000 1
404.100000 5.000000 1
405.100000 150.000000 1
406.100000 18.000000 1
407.100000 44.000000 1
409.100000 44.000000 1
410.100000 100.000000 1
411.100000 84.000000 1
413.100000 5.000000 1
414.100000 33.000000 1
415.100000 148.000000 1
416.100000 108.000000 1
417.100000 11.000000 1
418.100000 124.000000 1
419.100000 33.000000 1
420.100000 86.000000 1
421.100000 116.000000 1
422.100000 142.000000 1
423.100000 87.000000 1
424.100000 14.000000 1
426.100000 118.000000 1
427.100000 156.000000 1
428.100000 24.000000 1
429.100000 49.000000 1
430.100000 79.000000 1
432.100000 89.000000 1
433.100000 5.000000 1
434.100000 13.000000 1
436.100000 54.000000 1
438.100000 63.000000 1
439.100000 44.000000 1
440.100000 41.000000 1
441.100000 74.000000 1
442.100000 66.000000 1
444.100000 46.000000 1
445.100000 50.000000 1
446.100000 58.000000 1
447.100000 47.000000 1
448.100000 118.000000 1
449.100000 63.000000 1
450.100000 34.000000 1
451.100000 70.000000 1
452.100000 110.000000 1
453.100000 49.000000 1
454.100000 24.000000 1
455.100000 42.000000 1
457.100000 119.000000 1
458.100000 54.000000 1
459.100000 55.000000 1
460.100000 58.000000 1
461.100000 71.000000 1
462.100000 89.000000 1
463.100000 55.000000 1
465.100000 100.000000 1
466.100000 68.000000 1
467.100000 11.000000 1
468.100000 29.000000 1
470.100000 143.000000 1
471.100000 74.000000 1
472.100000 100.000000 1
473.100000 41.000000 1
474.100000 19.000000 1
475.100000 50.000000 1
476.100000 39.000000 1
477.100000 31.000000 1
479.100000 82.000000 1
480.100000 58.000000 1
481.100000 76.000000 1
482.100000 27.000000 1
484.100000 79.000000 1
485.100000 71.000000 1
486.100000 41.000000 1
487.100000 63.000000 1
488.100000 76.000000 1
489.100000 70.000000 1
490.100000 41.000000 1
491.100000 14.000000 1
492.100000 5.000000 1
495.100000 21.000000 1
496.100000 54.000000 1
497.100000 5.000000 1
498.100000 22.000000 1
//
