ACCESSION: MSBNK-GL_Sciences_Inc-GLS00066
RECORD_TITLE: 3-HydroxyBenzoic acid; EI-B; MS; 2 TMS; RT: 619.07 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$NAME: 3-HydroxyBenzoic acid
CH$NAME: 3-HydroxyBenzoate
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C7H6O3
CH$EXACT_MASS: 138.03169
CH$SMILES: OC(=O)c(c1)cc(O)cc1
CH$IUPAC: InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)
CH$LINK: CAS
99-06-9
CH$LINK: CHEBI
30764
CH$LINK: KEGG
C00587
CH$LINK: PUBCHEM 3866
CH$LINK: INCHIKEY
IJFXRHURBJZNAO-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID6021610
AC$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 1573
AC$CHROMATOGRAPHY: RETENTION_TIME 619.07
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$DATA_PROCESSING: WHOLE GCMSsolution
PK$SPLASH: splash10-01b9-0490000000-8dc7d3f9d21b46e65fce
PK$NUM_PEAK: 365
PK$PEAK: m/z int. rel.int.
86.000000 697.000000 1
87.000000 3468.000000 5
88.050000 1018.000000 1
89.050000 20985.000000 28
90.050000 9529.000000 13
91.050000 93773.000000 125
92.050000 19073.000000 25
93.050000 7156.000000 10
94.100000 878.000000 1
95.050000 8777.000000 12
96.050000 4774.000000 6
97.000000 7609.000000 10
98.000000 5951.000000 8
99.000000 2247.000000 3
100.000000 359.000000 1
101.000000 738.000000 1
102.050000 842.000000 1
103.050000 11105.000000 15
104.100000 11711.000000 16
105.100000 22591.000000 30
106.100000 3558.000000 5
107.050000 7054.000000 9
108.100000 1007.000000 1
109.100000 4540.000000 6
110.050000 775.000000 1
111.100000 10519.000000 14
112.050000 11970.000000 16
113.050000 2136.000000 3
114.000000 238.000000 1
115.050000 4226.000000 6
116.100000 954.000000 1
117.100000 5204.000000 7
118.100000 7086.000000 9
119.100000 15914.000000 21
120.050000 6379.000000 9
121.050000 11900.000000 16
122.100000 7732.000000 10
123.050000 3169.000000 4
124.150000 728.000000 1
125.150000 3069.000000 4
126.100000 94826.000000 127
127.050000 12312.000000 16
128.100000 516.000000 1
129.100000 906.000000 1
130.100000 300.000000 1
131.050000 9175.000000 12
132.150000 2023.000000 3
133.050000 25928.000000 35
134.100000 4750.000000 6
135.100000 43591.000000 58
136.100000 6518.000000 9
137.100000 6546.000000 9
138.100000 804.000000 1
139.100000 839.000000 1
140.100000 166.000000 1
141.100000 354.000000 1
142.100000 124.000000 1
143.100000 982.000000 1
144.100000 193.000000 1
145.100000 2831.000000 4
146.100000 623.000000 1
147.100000 53129.000000 71
148.150000 11155.000000 15
149.100000 61634.000000 82
150.150000 10391.000000 14
151.100000 10806.000000 14
152.100000 1639.000000 2
153.100000 574.000000 1
154.100000 153.000000 1
155.100000 282.000000 1
156.100000 214.000000 1
157.100000 857.000000 1
158.100000 206.000000 1
159.100000 516.000000 1
160.100000 223.000000 1
161.050000 1680.000000 2
162.100000 1244.000000 2
163.100000 9222.000000 12
164.100000 4356.000000 6
165.100000 47958.000000 64
166.100000 9620.000000 13
167.100000 3394.000000 5
168.100000 436.000000 1
169.100000 409.000000 1
170.100000 95.000000 1
171.100000 246.000000 1
172.100000 86.000000 1
173.100000 113.000000 1
174.100000 119.000000 1
175.100000 676.000000 1
176.100000 364.000000 1
177.050000 21610.000000 29
178.100000 3678.000000 5
179.050000 13729.000000 18
180.050000 2910.000000 4
181.050000 6672.000000 9
182.050000 1419.000000 2
183.100000 623.000000 1
184.100000 260.000000 1
185.100000 34.000000 1
186.100000 100.000000 1
187.100000 159.000000 1
188.100000 122.000000 1
189.100000 297.000000 1
190.100000 412.000000 1
191.050000 6786.000000 9
192.150000 4494.000000 6
193.050000 253735.000000 339
194.050000 44120.000000 59
195.050000 21299.000000 28
196.050000 3466.000000 5
197.100000 802.000000 1
198.100000 446.000000 1
199.100000 79.000000 1
203.100000 113.000000 1
204.100000 90.000000 1
205.100000 790.000000 1
206.100000 631.000000 1
207.100000 40626.000000 54
208.050000 8538.000000 11
209.100000 9100.000000 12
210.100000 2012.000000 3
211.100000 727.000000 1
212.100000 204.000000 1
213.100000 44.000000 1
216.100000 49.000000 1
217.100000 278.000000 1
218.100000 27.000000 1
219.050000 1310.000000 2
220.100000 457.000000 1
221.100000 3825.000000 5
222.150000 3552.000000 5
223.100000 447111.000000 597
224.100000 106326.000000 142
225.100000 44294.000000 59
226.100000 6332.000000 8
227.100000 1196.000000 2
228.100000 121.000000 1
229.100000 178.000000 1
230.100000 71.000000 1
231.100000 318.000000 1
232.100000 153.000000 1
233.100000 982.000000 1
234.100000 295.000000 1
235.100000 508.000000 1
236.100000 193.000000 1
237.050000 2814.000000 4
238.100000 1001.000000 1
239.100000 618.000000 1
240.100000 153.000000 1
241.100000 105.000000 1
242.100000 50.000000 1
243.100000 68.000000 1
244.100000 73.000000 1
245.100000 24.000000 1
246.100000 55.000000 1
247.100000 130.000000 1
248.100000 52.000000 1
249.000000 1295.000000 2
250.000000 415.000000 1
251.000000 4609.000000 6
252.000000 1454.000000 2
253.050000 1222.000000 2
254.100000 290.000000 1
255.100000 156.000000 1
257.100000 18.000000 1
258.100000 26.000000 1
259.100000 68.000000 1
260.100000 19.000000 1
262.100000 127.000000 1
263.100000 42.000000 1
264.100000 175.000000 1
265.100000 3442.000000 5
266.150000 5018.000000 7
267.100000 748095.000000 999
268.100000 171625.000000 229
269.100000 69815.000000 93
270.100000 10905.000000 15
271.100000 2023.000000 3
272.100000 183.000000 1
273.100000 22.000000 1
274.100000 74.000000 1
275.100000 95.000000 1
276.100000 103.000000 1
277.100000 86.000000 1
278.100000 34.000000 1
279.100000 92.000000 1
280.100000 102.000000 1
281.150000 9281.000000 12
282.150000 281165.000000 375
283.100000 70257.000000 94
284.100000 25940.000000 35
285.100000 4993.000000 7
286.050000 760.000000 1
287.100000 137.000000 1
288.100000 46.000000 1
289.100000 57.000000 1
290.100000 6.000000 1
291.100000 47.000000 1
292.100000 47.000000 1
294.100000 34.000000 1
300.100000 30.000000 1
301.100000 34.000000 1
302.100000 21.000000 1
303.100000 44.000000 1
304.100000 14.000000 1
305.100000 97.000000 1
306.100000 71.000000 1
308.100000 30.000000 1
309.100000 46.000000 1
310.100000 34.000000 1
311.100000 129.000000 1
312.100000 34.000000 1
313.100000 94.000000 1
314.100000 60.000000 1
315.100000 60.000000 1
316.100000 100.000000 1
317.100000 62.000000 1
318.100000 73.000000 1
319.100000 102.000000 1
320.100000 55.000000 1
321.100000 26.000000 1
322.100000 24.000000 1
324.100000 8.000000 1
325.100000 79.000000 1
326.100000 124.000000 1
327.100000 177.000000 1
328.100000 44.000000 1
330.100000 47.000000 1
331.100000 167.000000 1
332.100000 24.000000 1
333.100000 3.000000 1
334.100000 33.000000 1
335.100000 106.000000 1
336.100000 68.000000 1
337.100000 6.000000 1
338.100000 2.000000 1
339.100000 95.000000 1
340.100000 52.000000 1
341.100000 68.000000 1
343.100000 57.000000 1
344.100000 50.000000 1
346.100000 24.000000 1
347.100000 6.000000 1
350.100000 8.000000 1
352.100000 73.000000 1
353.100000 70.000000 1
355.100000 183.000000 1
356.100000 122.000000 1
357.100000 121.000000 1
358.100000 74.000000 1
359.100000 18.000000 1
360.100000 55.000000 1
361.100000 24.000000 1
362.100000 19.000000 1
363.100000 19.000000 1
364.100000 95.000000 1
365.100000 44.000000 1
366.100000 63.000000 1
367.100000 86.000000 1
368.100000 54.000000 1
369.100000 57.000000 1
370.100000 60.000000 1
371.100000 30.000000 1
372.100000 73.000000 1
373.100000 46.000000 1
375.100000 14.000000 1
376.100000 94.000000 1
377.100000 38.000000 1
379.100000 79.000000 1
381.100000 11.000000 1
382.100000 90.000000 1
384.100000 18.000000 1
385.100000 49.000000 1
386.100000 42.000000 1
387.100000 42.000000 1
389.100000 42.000000 1
390.100000 24.000000 1
391.100000 95.000000 1
392.100000 82.000000 1
394.100000 24.000000 1
396.100000 73.000000 1
399.100000 34.000000 1
400.100000 18.000000 1
402.100000 5.000000 1
403.100000 33.000000 1
404.100000 71.000000 1
405.100000 68.000000 1
406.100000 65.000000 1
407.100000 81.000000 1
408.100000 60.000000 1
409.100000 62.000000 1
410.100000 100.000000 1
412.100000 44.000000 1
414.100000 76.000000 1
415.100000 60.000000 1
416.100000 60.000000 1
417.100000 21.000000 1
419.100000 65.000000 1
421.100000 94.000000 1
422.100000 2.000000 1
423.100000 30.000000 1
424.100000 27.000000 1
425.100000 14.000000 1
426.100000 78.000000 1
427.100000 24.000000 1
428.100000 52.000000 1
429.100000 66.000000 1
430.100000 47.000000 1
431.100000 22.000000 1
432.100000 38.000000 1
433.100000 21.000000 1
434.100000 71.000000 1
435.100000 38.000000 1
436.100000 76.000000 1
438.100000 30.000000 1
440.100000 140.000000 1
441.100000 74.000000 1
442.100000 70.000000 1
443.100000 19.000000 1
444.100000 47.000000 1
445.100000 55.000000 1
446.100000 58.000000 1
447.100000 47.000000 1
448.100000 26.000000 1
449.100000 34.000000 1
450.100000 90.000000 1
451.100000 79.000000 1
452.100000 47.000000 1
454.100000 78.000000 1
455.100000 6.000000 1
457.100000 62.000000 1
458.100000 50.000000 1
459.100000 19.000000 1
460.100000 108.000000 1
461.100000 54.000000 1
462.100000 34.000000 1
463.100000 24.000000 1
464.100000 50.000000 1
465.100000 47.000000 1
466.100000 5.000000 1
467.100000 42.000000 1
468.100000 50.000000 1
469.100000 55.000000 1
470.100000 78.000000 1
472.100000 79.000000 1
473.100000 74.000000 1
474.100000 29.000000 1
475.100000 49.000000 1
476.100000 50.000000 1
477.100000 3.000000 1
479.100000 29.000000 1
480.100000 68.000000 1
481.100000 30.000000 1
483.100000 71.000000 1
484.100000 38.000000 1
485.100000 57.000000 1
486.100000 60.000000 1
487.100000 14.000000 1
488.100000 129.000000 1
489.100000 86.000000 1
490.100000 57.000000 1
491.100000 84.000000 1
493.100000 34.000000 1
494.100000 24.000000 1
//
