ACCESSION: MSBNK-PFOS_research_group-FFF00267
RECORD_TITLE: Stigmasterol; LC-APPI-QQ; MS2; CE:40 V; [M-H2O+H]+
DATE: 2016.01.19 (Created 2011.04.05, modified 2011.06.20)
AUTHORS: Atsushi Yamamoto, PFOS.jp
LICENSE: CC BY-SA
COPYRIGHT: PFOS.jp
COMMENT: Disclaimer: While authors make an effort to ensure that the content of this record is accurate, the authors make no representations or warranties in relation to the accuracy or completeness of the record. This record do not reflect any viewpoints of the affiliation and organization to which the authors belong.
CH$NAME: Stigmasterol
CH$COMPOUND_CLASS: Natural Product; Sterol
CH$FORMULA: C29H48O
CH$EXACT_MASS: 412.37052
CH$SMILES: C(C4)C(C(CC4O)=3)(C(C(CC3)2)CCC(C21)(C(CC1)C(C)C=CC(C(C)C)CC)C)C
CH$IUPAC: InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20?,21?,23-,24?,25?,26?,27?,28?,29?/m0/s1
CH$LINK: CAS
83-48-7
CH$LINK: LIPIDBANK
SST0019
CH$LINK: INCHIKEY
HCXVJBMSMIARIN-WWUFFIEYSA-N
AC$INSTRUMENT: API2000
AC$INSTRUMENT_TYPE: LC-APPI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$CHROMATOGRAPHY: RETENTION_TIME 0.820850 min
MS$FOCUSED_ION: BASE_PEAK 83.000000
MS$FOCUSED_ION: PRECURSOR_M/Z 395.500000
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-0532-5930000000-9c9ffa1af6400903189e
PK$NUM_PEAK: 345
PK$PEAK: m/z int. rel.int.
39.049999 3701.000000 1
39.299999 3701.000000 1
40.500000 3701.000000 1
41.000000 12953.500000 3
41.358334 22206.000000 5
41.700001 1850.500000 1
42.000000 3701.000000 1
42.299999 11103.000000 3
43.106667 222060.000000 50
51.200001 1850.500000 1
52.400002 1850.500000 1
52.700001 1850.500000 1
53.250000 7402.000000 2
53.700001 3701.000000 1
55.081228 512588.500000 116
57.156250 977064.000000 222
57.950001 7402.000000 2
58.299999 1850.500000 1
64.000000 1850.500000 1
64.500000 1850.500000 1
64.800003 1850.500000 1
65.099998 3701.000000 1
65.300003 1850.500000 1
65.599998 3701.000000 1
65.933334 11103.000000 3
67.150857 647675.000000 147
69.095545 2990408.000000 679
71.144216 991868.000000 225
75.300003 1850.500000 1
76.199997 3701.000000 1
76.500000 5551.500000 1
77.227271 20355.500000 5
79.030825 516289.500000 117
81.129362 3743561.500000 850
83.112679 4393087.000000 998
85.114728 477429.000000 108
85.900002 3701.000000 1
86.199997 1850.500000 1
87.300003 1850.500000 1
89.000000 1850.500000 1
89.300003 1850.500000 1
89.950001 14804.000000 3
91.068136 545897.500000 124
93.105531 1672852.000000 380
95.069205 4398638.500000 999
97.138532 1210227.000000 275
98.350002 7402.000000 2
98.944445 16654.500000 4
99.199997 20355.500000 5
99.699997 1850.500000 1
102.000000 1850.500000 1
102.199997 1850.500000 1
103.400002 11103.000000 3
104.099998 38860.500000 9
105.041417 1541466.500000 350
107.058855 2068859.000000 470
109.120437 3477089.500000 790
111.086138 373801.000000 85
112.300003 1850.500000 1
112.900002 1850.500000 1
113.300003 1850.500000 1
114.500000 3701.000000 1
115.000000 9252.500000 2
115.199997 5551.500000 1
117.084482 214658.000000 49
119.090313 1299051.000000 295
119.735713 25907.000000 6
121.131068 1906015.000000 433
122.012500 14804.000000 3
123.102162 1027027.500000 233
123.800003 3701.000000 1
124.375002 7402.000000 2
124.800003 20355.500000 5
125.220409 90674.500000 21
125.800003 1850.500000 1
127.300003 5551.500000 1
127.916668 11103.000000 3
128.199997 7402.000000 2
129.245454 40711.000000 9
130.214817 49963.500000 11
131.131989 595861.000000 135
133.142206 1661749.000000 377
135.132340 2546288.000000 578
137.179592 544047.000000 124
137.800003 1850.500000 1
138.000000 1850.500000 1
138.500000 1850.500000 1
138.899994 9252.500000 2
139.314283 25907.000000 6
139.600006 3701.000000 1
140.699997 5551.500000 1
140.899994 1850.500000 1
141.250000 7402.000000 2
141.699997 3701.000000 1
142.050003 14804.000000 3
143.065115 159143.000000 36
145.103870 1720965.000000 391
147.150197 3767618.000000 856
149.148632 1757975.000000 399
149.899994 3701.000000 1
151.172973 136937.000000 31
152.600006 1850.500000 1
153.100006 1850.500000 1
153.699997 1850.500000 1
155.330000 18505.000000 4
157.140910 244266.000000 55
159.125920 3169906.500000 720
161.145196 3390116.000000 770
163.194312 780911.000000 177
164.349998 3701.000000 1
165.050003 33309.000000 8
165.355554 49963.500000 11
165.699997 1850.500000 1
167.199997 1850.500000 1
167.899994 3701.000000 1
168.300003 3701.000000 1
168.600006 1850.500000 1
168.874996 7402.000000 2
169.100006 5551.500000 1
169.374996 7402.000000 2
169.699997 3701.000000 1
170.139999 9252.500000 2
171.066460 297930.500000 68
171.800003 3701.000000 1
173.196489 2424155.000000 551
174.100006 20355.500000 5
175.177384 1358267.000000 308
175.899994 5551.500000 1
176.100006 3701.000000 1
176.300003 5551.500000 1
177.225000 325688.000000 74
178.100006 1850.500000 1
179.300003 25907.000000 6
181.000000 1850.500000 1
181.199997 1850.500000 1
182.100006 1850.500000 1
182.699997 1850.500000 1
183.219998 18505.000000 4
185.217427 445970.500000 101
186.155173 53664.500000 12
187.166272 1717264.000000 390
188.100006 3701.000000 1
189.223729 1091795.000000 248
189.899994 5551.500000 1
191.122974 136937.000000 31
192.500000 1850.500000 1
192.699997 5551.500000 1
192.909995 18505.000000 4
193.299998 37010.000000 8
194.899994 1850.500000 1
195.100006 1850.500000 1
195.600006 1850.500000 1
195.899999 5551.500000 1
196.800003 11103.000000 3
197.000000 12953.500000 3
197.263633 20355.500000 5
199.207946 1117702.000000 254
201.174896 2226151.500000 506
202.100006 5551.500000 1
202.300003 7402.000000 2
203.234879 838276.500000 190
204.399994 1850.500000 1
205.193750 118432.000000 27
206.000000 1850.500000 1
206.199997 5551.500000 1
206.500000 1850.500000 1
207.261112 33309.000000 8
207.500000 20355.500000 5
207.699997 1850.500000 1
208.199997 1850.500000 1
208.500000 1850.500000 1
209.000000 1850.500000 1
210.100001 5551.500000 1
211.141669 22206.000000 5
211.399994 11103.000000 3
212.270590 31458.500000 7
213.238095 1282396.500000 291
215.227308 1924520.000000 437
216.199997 5551.500000 1
217.303388 218359.000000 50
218.349998 7402.000000 2
219.109525 38860.500000 9
219.438885 33309.000000 8
220.000000 3701.000000 1
220.399994 1850.500000 1
221.157144 25907.000000 6
221.500000 18505.000000 4
222.300003 1850.500000 1
222.849998 3701.000000 1
223.100006 3701.000000 1
224.100006 3701.000000 1
225.264284 51814.000000 12
226.062504 29608.000000 7
227.275048 971512.500000 221
229.240179 829024.000000 188
230.300003 5551.500000 1
231.170833 177648.000000 40
233.331110 83272.500000 19
233.699997 11103.000000 3
234.000000 1850.500000 1
234.750000 7402.000000 2
235.118182 20355.500000 5
235.500000 11103.000000 3
237.000000 1850.500000 1
237.899994 1850.500000 1
238.100006 3701.000000 1
238.300003 1850.500000 1
238.800003 11103.000000 3
239.087505 29608.000000 7
240.100006 14804.000000 3
240.399994 20355.500000 5
241.333219 1080692.000000 245
242.300003 7402.000000 2
243.318604 238714.500000 54
244.500000 1850.500000 1
245.289190 136937.000000 31
246.199997 1850.500000 1
246.600006 1850.500000 1
247.355554 83272.500000 19
248.800003 1850.500000 1
249.399994 1850.500000 1
249.699997 1850.500000 1
251.199997 1850.500000 1
251.399994 1850.500000 1
251.800003 1850.500000 1
252.650002 3701.000000 1
253.372726 81422.000000 18
255.331332 1417483.000000 322
256.279999 18505.000000 4
257.326087 255369.000000 58
259.408826 125834.000000 29
260.200012 1850.500000 1
261.283335 44412.000000 10
262.299988 1850.500000 1
262.899994 1850.500000 1
265.000000 3701.000000 1
265.700012 1850.500000 1
266.700012 3701.000000 1
267.250000 25907.000000 6
268.279999 18505.000000 4
269.336491 527392.500000 120
270.000000 1850.500000 1
270.200012 1850.500000 1
270.600006 3701.000000 1
271.395738 86973.500000 20
272.100006 1850.500000 1
272.399994 3701.000000 1
273.322034 109179.500000 25
275.100006 3701.000000 1
275.299988 1850.500000 1
275.550003 3701.000000 1
276.949997 3701.000000 1
278.600006 1850.500000 1
279.399994 1850.500000 1
279.600006 1850.500000 1
280.899994 1850.500000 1
281.299988 11103.000000 3
283.305645 458924.000000 104
284.200012 1850.500000 1
285.362281 421914.000000 96
286.600006 5551.500000 1
287.395994 92525.000000 21
288.100006 3701.000000 1
289.200012 1850.500000 1
289.399994 1850.500000 1
291.000000 1850.500000 1
291.399994 3701.000000 1
293.200012 1850.500000 1
294.299988 1850.500000 1
294.750000 3701.000000 1
295.200012 9252.500000 2
295.500000 14804.000000 3
295.799988 3701.000000 1
297.322840 1028878.000000 234
298.299998 11103.000000 3
299.338350 135086.500000 31
300.399994 3701.000000 1
301.050003 18505.000000 4
301.299988 14804.000000 3
301.799988 3701.000000 1
302.399994 1850.500000 1
303.399994 1850.500000 1
307.000000 3701.000000 1
307.899994 1850.500000 1
308.399994 1850.500000 1
309.200012 7402.000000 2
309.500000 7402.000000 2
309.799998 5551.500000 1
310.100006 3701.000000 1
310.399994 5551.500000 1
311.388133 436718.000000 99
312.200012 1850.500000 1
312.399994 1850.500000 1
312.700012 5551.500000 1
313.347614 155442.000000 35
314.899994 1850.500000 1
315.100006 1850.500000 1
315.399994 1850.500000 1
315.600006 1850.500000 1
322.399994 1850.500000 1
322.700012 3701.000000 1
323.500000 5551.500000 1
323.700012 1850.500000 1
324.200012 3701.000000 1
324.799988 3701.000000 1
325.393744 29608.000000 7
326.100006 1850.500000 1
326.299988 3701.000000 1
326.600006 1850.500000 1
327.399994 16654.500000 4
327.899994 3701.000000 1
328.500000 1850.500000 1
329.000000 1850.500000 1
335.100006 1850.500000 1
337.299988 3701.000000 1
337.700012 3701.000000 1
338.000000 1850.500000 1
338.200012 1850.500000 1
338.399994 1850.500000 1
339.487098 114731.000000 26
340.399994 5551.500000 1
341.000000 5551.500000 1
341.200012 1850.500000 1
351.299988 1850.500000 1
352.200012 3701.000000 1
352.500000 5551.500000 1
353.000000 14804.000000 3
353.443997 46262.500000 11
363.600006 1850.500000 1
364.500000 3701.000000 1
366.150009 3701.000000 1
366.399994 1850.500000 1
367.274994 7402.000000 2
367.625008 14804.000000 3
377.399994 1850.500000 1
380.000000 1850.500000 1
380.233337 11103.000000 3
380.600006 3701.000000 1
381.000000 1850.500000 1
393.100006 1850.500000 1
393.399994 5551.500000 1
394.100006 1850.500000 1
394.299988 9252.500000 2
395.463175 2401949.000000 546
397.500000 1850.500000 1
//
