ACCESSION: MSBNK-GL_Sciences_Inc-GLS00048
RECORD_TITLE: 6-Hydroxynicotinic acid; EI-B; MS; 2 TMS; RT: 622.09 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$NAME: 6-Hydroxynicotinic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C6H5NO3
CH$EXACT_MASS: 139.02694
CH$SMILES: OC(=O)c(c1)cnc(O)c1
CH$IUPAC: InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)
CH$LINK: CAS
5006-66-6
CH$LINK: CHEBI
16168
CH$LINK: KEGG
C01020
CH$LINK: PUBCHEM 4265
CH$LINK: INCHIKEY
BLHCMGRVFXRYRN-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID0057754
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$CHROMATOGRAPHY: RETENTION_INDEX 1579
AC$CHROMATOGRAPHY: RETENTION_TIME 622.09
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$DATA_PROCESSING: WHOLE GCMSsolution
PK$SPLASH: splash10-014i-0290000000-8fed092a7657e583c5d7
PK$NUM_PEAK: 375
PK$PEAK: m/z int. rel.int.
86.000000 6537.000000 6
87.000000 2351.000000 2
88.000000 703.000000 1
89.550000 19784.000000 18
91.000000 9372.000000 8
92.000000 4079.000000 4
93.000000 4420.000000 4
94.000000 6450.000000 6
95.000000 38838.000000 35
96.050000 9226.000000 8
97.000000 7076.000000 6
98.050000 3602.000000 3
99.000000 6370.000000 6
100.050000 14725.000000 13
101.050000 2022.000000 2
102.050000 2912.000000 3
103.000000 4598.000000 4
103.600000 1122.000000 1
104.600000 12521.000000 11
106.000000 3516.000000 3
107.050000 2148.000000 2
108.050000 6174.000000 6
109.050000 7350.000000 7
110.050000 6180.000000 6
110.600000 1489.000000 1
111.550000 10985.000000 10
112.550000 7906.000000 7
113.550000 1345.000000 1
115.050000 5523.000000 5
116.000000 1246.000000 1
117.000000 4650.000000 4
118.050000 2151.000000 2
119.000000 11518.000000 10
120.000000 5225.000000 5
121.050000 3442.000000 3
122.050000 14235.000000 13
123.100000 20398.000000 18
124.050000 5682.000000 5
125.000000 2948.000000 3
125.650000 1920.000000 2
126.600000 116702.000000 105
127.550000 14471.000000 13
128.550000 1125.000000 1
129.100000 1377.000000 1
130.100000 623.000000 1
131.050000 9967.000000 9
132.000000 2390.000000 2
133.050000 20565.000000 18
134.050000 6006.000000 5
135.050000 3807.000000 3
136.050000 21680.000000 19
137.100000 4494.000000 4
138.050000 2319.000000 2
139.100000 1078.000000 1
140.100000 1087.000000 1
141.100000 889.000000 1
142.100000 559.000000 1
143.100000 2161.000000 2
144.100000 1302.000000 1
145.100000 516.000000 1
146.100000 575.000000 1
147.100000 47393.000000 43
148.100000 9356.000000 8
149.100000 6833.000000 6
150.100000 22460.000000 20
151.100000 19010.000000 17
152.100000 14046.000000 13
153.050000 3072.000000 3
154.050000 1406.000000 1
155.100000 802.000000 1
156.100000 570.000000 1
157.050000 1470.000000 1
158.050000 2327.000000 2
159.000000 695.000000 1
160.000000 302.000000 1
161.000000 132.000000 1
162.000000 634.000000 1
163.100000 369.000000 1
164.100000 6127.000000 6
165.100000 17556.000000 16
166.050000 9298.000000 8
167.100000 2682.000000 2
168.100000 1038.000000 1
169.100000 1494.000000 1
170.050000 2113.000000 2
171.100000 513.000000 1
172.100000 222.000000 1
173.100000 90.000000 1
174.100000 337.000000 1
175.100000 97.000000 1
176.100000 386.000000 1
177.000000 217.000000 1
178.050000 2447.000000 2
179.050000 1791.000000 2
180.000000 9183.000000 8
181.050000 2249.000000 2
182.000000 3903.000000 4
183.000000 1305.000000 1
184.000000 2242.000000 2
185.000000 630.000000 1
186.000000 191.000000 1
187.000000 145.000000 1
188.000000 95.000000 1
189.000000 46.000000 1
190.000000 220.000000 1
191.000000 178.000000 1
192.000000 2492.000000 2
193.050000 5030.000000 5
194.000000 104572.000000 94
195.050000 16897.000000 15
196.000000 58183.000000 52
197.050000 8782.000000 8
198.000000 5036.000000 5
199.000000 630.000000 1
200.000000 225.000000 1
201.000000 122.000000 1
202.000000 26.000000 1
203.000000 49.000000 1
204.000000 122.000000 1
205.000000 62.000000 1
206.000000 620.000000 1
207.000000 644.000000 1
208.050000 3221.000000 3
209.050000 6966.000000 6
210.050000 14297.000000 13
211.050000 2695.000000 2
212.000000 1106.000000 1
213.000000 374.000000 1
214.000000 73.000000 1
215.000000 30.000000 1
216.000000 16.000000 1
217.000000 19.000000 1
218.000000 233.000000 1
219.000000 404.000000 1
220.000000 350.000000 1
221.000000 134.000000 1
222.050000 3019.000000 3
223.150000 3995.000000 4
224.050000 197871.000000 178
225.050000 42420.000000 38
226.050000 18157.000000 16
227.000000 2737.000000 2
228.000000 449.000000 1
229.000000 132.000000 1
230.000000 159.000000 1
232.000000 129.000000 1
233.000000 114.000000 1
234.000000 206.000000 1
235.000000 68.000000 1
236.000000 462.000000 1
237.000000 434.000000 1
238.050000 9303.000000 8
239.050000 2372.000000 2
240.100000 1185.000000 1
241.100000 228.000000 1
242.100000 167.000000 1
243.100000 393.000000 1
244.100000 138.000000 1
245.100000 62.000000 1
246.100000 22.000000 1
247.100000 135.000000 1
248.100000 127.000000 1
249.100000 114.000000 1
250.100000 390.000000 1
251.000000 210.000000 1
252.000000 9116.000000 8
253.000000 2484.000000 2
254.050000 5457.000000 5
255.000000 1255.000000 1
256.000000 586.000000 1
257.000000 262.000000 1
258.000000 129.000000 1
259.000000 97.000000 1
260.000000 121.000000 1
261.000000 41.000000 1
262.000000 70.000000 1
263.000000 146.000000 1
264.000000 206.000000 1
265.100000 1273.000000 1
266.050000 4884.000000 4
267.150000 14372.000000 13
268.050000 1111511.000000 999
269.050000 256402.000000 230
270.050000 106485.000000 96
271.050000 16211.000000 15
272.000000 3620.000000 3
273.000000 372.000000 1
274.000000 50.000000 1
275.000000 38.000000 1
276.000000 65.000000 1
277.000000 183.000000 1
278.000000 84.000000 1
280.000000 718.000000 1
281.150000 2589.000000 2
282.100000 276071.000000 248
283.100000 199502.000000 179
284.100000 57662.000000 52
285.050000 18437.000000 17
286.050000 2889.000000 3
287.100000 361.000000 1
288.100000 132.000000 1
290.100000 2.000000 1
291.100000 58.000000 1
292.100000 119.000000 1
293.100000 33.000000 1
294.100000 5.000000 1
296.100000 41.000000 1
297.100000 142.000000 1
298.100000 44.000000 1
300.100000 11.000000 1
301.100000 55.000000 1
302.100000 116.000000 1
303.100000 36.000000 1
304.100000 14.000000 1
305.100000 62.000000 1
307.100000 47.000000 1
309.100000 121.000000 1
310.100000 66.000000 1
311.100000 95.000000 1
312.100000 92.000000 1
314.100000 118.000000 1
315.100000 5.000000 1
317.100000 105.000000 1
318.100000 42.000000 1
320.100000 6.000000 1
321.100000 44.000000 1
322.100000 46.000000 1
323.100000 98.000000 1
324.100000 86.000000 1
325.100000 58.000000 1
326.100000 68.000000 1
327.100000 135.000000 1
328.100000 34.000000 1
329.100000 114.000000 1
330.100000 82.000000 1
331.100000 154.000000 1
332.100000 97.000000 1
333.100000 62.000000 1
334.100000 94.000000 1
337.100000 24.000000 1
338.100000 42.000000 1
339.100000 29.000000 1
340.100000 47.000000 1
341.100000 57.000000 1
342.100000 156.000000 1
344.100000 119.000000 1
345.100000 82.000000 1
346.100000 108.000000 1
347.100000 21.000000 1
348.100000 44.000000 1
350.100000 52.000000 1
352.100000 86.000000 1
354.100000 26.000000 1
355.100000 108.000000 1
356.100000 191.000000 1
357.100000 222.000000 1
360.100000 60.000000 1
361.100000 34.000000 1
362.100000 41.000000 1
363.100000 84.000000 1
365.100000 13.000000 1
366.100000 86.000000 1
367.100000 90.000000 1
368.100000 27.000000 1
369.100000 55.000000 1
370.100000 103.000000 1
371.100000 98.000000 1
372.100000 142.000000 1
373.100000 68.000000 1
374.100000 27.000000 1
375.100000 68.000000 1
376.100000 119.000000 1
377.100000 5.000000 1
379.100000 46.000000 1
380.100000 76.000000 1
382.100000 132.000000 1
383.100000 84.000000 1
384.100000 38.000000 1
385.100000 36.000000 1
386.100000 55.000000 1
387.100000 106.000000 1
389.100000 44.000000 1
390.100000 50.000000 1
392.100000 90.000000 1
396.100000 89.000000 1
397.100000 34.000000 1
398.100000 49.000000 1
399.100000 62.000000 1
400.100000 34.000000 1
401.100000 55.000000 1
402.100000 102.000000 1
403.100000 140.000000 1
404.100000 137.000000 1
405.100000 105.000000 1
406.100000 124.000000 1
407.100000 116.000000 1
408.100000 103.000000 1
410.100000 27.000000 1
411.100000 98.000000 1
412.100000 118.000000 1
413.100000 46.000000 1
414.100000 19.000000 1
417.100000 95.000000 1
419.100000 63.000000 1
420.100000 132.000000 1
421.100000 113.000000 1
422.100000 127.000000 1
423.100000 76.000000 1
424.100000 13.000000 1
425.100000 94.000000 1
426.100000 158.000000 1
427.100000 66.000000 1
429.100000 3.000000 1
430.100000 46.000000 1
431.100000 55.000000 1
432.100000 47.000000 1
433.100000 57.000000 1
434.100000 81.000000 1
435.100000 60.000000 1
436.100000 39.000000 1
437.100000 81.000000 1
438.100000 31.000000 1
439.100000 82.000000 1
440.100000 63.000000 1
441.100000 42.000000 1
442.100000 63.000000 1
444.100000 102.000000 1
445.100000 16.000000 1
446.100000 114.000000 1
447.100000 153.000000 1
449.100000 86.000000 1
450.100000 13.000000 1
451.100000 98.000000 1
452.100000 39.000000 1
453.100000 41.000000 1
454.100000 78.000000 1
455.100000 164.000000 1
456.100000 90.000000 1
457.100000 50.000000 1
458.100000 129.000000 1
459.100000 50.000000 1
460.100000 81.000000 1
461.100000 98.000000 1
462.100000 79.000000 1
463.100000 58.000000 1
464.100000 111.000000 1
465.100000 118.000000 1
466.100000 143.000000 1
467.100000 113.000000 1
468.100000 62.000000 1
470.100000 42.000000 1
471.100000 113.000000 1
473.100000 41.000000 1
474.100000 90.000000 1
475.100000 58.000000 1
476.100000 47.000000 1
477.100000 24.000000 1
478.100000 86.000000 1
479.100000 26.000000 1
480.100000 58.000000 1
481.100000 39.000000 1
482.100000 24.000000 1
483.100000 2.000000 1
485.100000 6.000000 1
486.100000 116.000000 1
488.100000 30.000000 1
489.100000 145.000000 1
490.100000 42.000000 1
491.100000 116.000000 1
492.100000 50.000000 1
493.100000 24.000000 1
494.100000 27.000000 1
496.100000 42.000000 1
498.100000 11.000000 1
499.100000 97.000000 1
//