ACCESSION: MSBNK-PFOS_research_group-FFF00266
RECORD_TITLE: Stigmasterol; LC-APPI-QQ; MS2; CE:50 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 0.820833 min
MS$FOCUSED_ION: BASE_PEAK 83.199997
MS$FOCUSED_ION: PRECURSOR_M/Z 395.500000
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-0a5a-8910000000-f373ddf5d8593ca087fc
PK$NUM_PEAK: 349
PK$PEAK: m/z int. rel.int.
39.000000 3701.000000 1
39.299999 3701.000000 1
40.000000 1850.500000 1
41.200001 22206.000000 4
42.099998 9252.500000 2
43.106522 595861.000000 100
44.000000 1850.500000 1
51.025000 7402.000000 1
51.900002 1850.500000 1
52.500000 1850.500000 1
52.799999 5551.500000 1
53.249999 22206.000000 4
54.068749 29608.000000 5
55.080621 1728367.000000 290
57.135082 1587729.000000 267
58.200001 3701.000000 1
58.599998 1850.500000 1
64.099998 1850.500000 1
64.300003 1850.500000 1
65.059999 18505.000000 3
65.400002 5551.500000 1
65.699997 11103.000000 2
66.199997 20355.500000 3
67.125130 1782031.500000 299
69.121626 4141419.000000 696
71.120933 1228732.000000 206
72.900002 1850.500000 1
75.800003 1850.500000 1
76.099998 1850.500000 1
76.362502 14804.000000 2
77.103922 94375.500000 16
79.057423 1321257.000000 222
81.126323 5947507.000000 999
83.126872 4324618.500000 726
85.125000 518140.000000 87
88.300003 1850.500000 1
88.599998 1850.500000 1
88.800003 1850.500000 1
89.300003 9252.500000 2
90.054545 20355.500000 3
91.052811 1250938.000000 210
93.098164 3828684.500000 643
95.069363 5834626.500000 980
95.900002 14804.000000 2
97.161111 999270.000000 168
98.099998 1850.500000 1
98.500000 1850.500000 1
98.850000 7402.000000 1
99.199997 3701.000000 1
99.400002 3701.000000 1
100.599998 1850.500000 1
101.199997 1850.500000 1
101.400002 1850.500000 1
102.000000 3701.000000 1
102.199997 3701.000000 1
102.574999 7402.000000 1
103.000000 20355.500000 3
103.537499 29608.000000 5
105.076872 3360508.000000 564
107.068581 3156953.000000 530
109.136164 3203215.500000 538
110.099998 7402.000000 1
110.400002 9252.500000 2
111.093749 118432.000000 20
111.800003 1850.500000 1
112.199997 1850.500000 1
113.800003 1850.500000 1
114.500000 12953.500000 2
115.175000 29608.000000 5
115.757144 12953.500000 2
117.111111 333090.000000 56
119.071203 2461165.000000 413
121.136452 2294620.000000 385
122.064285 25907.000000 4
123.114155 810519.000000 136
124.199997 1850.500000 1
124.400002 1850.500000 1
124.900002 11103.000000 2
125.099998 11103.000000 2
125.400002 3701.000000 1
126.500000 3701.000000 1
127.066666 11103.000000 2
127.300003 5551.500000 1
128.100003 55515.000000 9
129.300003 62917.000000 11
131.120793 1121403.000000 188
131.926666 55515.000000 9
133.136050 1976334.000000 332
133.869231 48113.000000 8
135.145925 1680254.000000 282
136.199997 9252.500000 2
137.090697 159143.000000 27
140.000000 3701.000000 1
140.733332 11103.000000 2
141.959088 40711.000000 7
143.071573 364548.500000 61
145.127811 2435258.000000 409
147.153493 3179159.000000 534
148.000000 9252.500000 2
149.188048 758705.000000 127
149.899994 5551.500000 1
150.300003 1850.500000 1
150.800003 14804.000000 2
151.130003 18505.000000 3
151.399994 16654.500000 3
152.000000 1850.500000 1
153.000000 3701.000000 1
153.699997 1850.500000 1
154.000000 3701.000000 1
154.199997 1850.500000 1
154.399994 1850.500000 1
155.163638 40711.000000 7
155.750000 22206.000000 4
156.037500 29608.000000 5
157.149351 569954.000000 96
159.140876 2494474.000000 419
161.150357 2068859.000000 348
162.233332 22206.000000 4
163.176106 418213.000000 70
164.750000 3701.000000 1
165.199997 9252.500000 2
165.500000 5551.500000 1
167.000000 3701.000000 1
167.800003 3701.000000 1
168.374996 7402.000000 1
168.699997 12953.500000 2
169.030768 48113.000000 8
170.075001 44412.000000 7
171.148147 499635.000000 84
173.221924 1789433.500000 301
174.072732 20355.500000 3
175.103247 569954.000000 96
176.300003 1850.500000 1
177.245282 98076.500000 16
179.374996 7402.000000 1
179.600006 1850.500000 1
180.699997 3701.000000 1
181.100006 3701.000000 1
181.500000 3701.000000 1
181.950001 7402.000000 1
182.325001 7402.000000 1
183.210526 70319.000000 12
185.149062 592160.000000 99
187.190729 1117702.000000 188
188.083338 11103.000000 2
189.234746 436718.000000 73
191.177782 33309.000000 6
191.500000 5551.500000 1
192.000000 1850.500000 1
192.699997 1850.500000 1
192.899994 1850.500000 1
193.100006 7402.000000 1
194.800003 1850.500000 1
195.100006 3701.000000 1
195.300003 1850.500000 1
195.600006 3701.000000 1
196.349998 7402.000000 1
197.205265 70319.000000 12
199.257492 605113.500000 102
201.200597 1239835.000000 208
202.399994 5551.500000 1
203.318348 201704.500000 34
205.185717 25907.000000 4
205.600006 7402.000000 1
207.300003 3701.000000 1
209.000000 1850.500000 1
209.199997 3701.000000 1
210.300003 3701.000000 1
211.106670 55515.000000 9
212.255000 74020.000000 12
213.225708 849379.500000 143
215.189936 882688.500000 148
216.075005 7402.000000 1
216.300003 1850.500000 1
216.600006 1850.500000 1
217.300000 48113.000000 8
218.500000 1850.500000 1
218.800003 1850.500000 1
219.060001 9252.500000 2
219.500000 7402.000000 1
221.250000 3701.000000 1
221.500000 1850.500000 1
222.899994 1850.500000 1
223.199997 1850.500000 1
223.399994 1850.500000 1
223.899994 1850.500000 1
224.199997 1850.500000 1
225.183335 66618.000000 11
227.288297 521841.000000 88
228.000000 9252.500000 2
228.284614 24056.500000 4
228.600006 12953.500000 2
229.355171 214658.000000 36
230.399994 1850.500000 1
231.163638 40711.000000 7
231.600006 11103.000000 2
232.600006 1850.500000 1
233.100006 5551.500000 1
233.300003 9252.500000 2
233.899994 1850.500000 1
235.300003 1850.500000 1
237.100006 1850.500000 1
237.399994 1850.500000 1
238.300003 5551.500000 1
239.193748 59216.000000 10
240.219998 18505.000000 3
241.258306 568103.500000 95
242.299997 12953.500000 2
243.299998 74020.000000 12
244.100006 3701.000000 1
244.600006 1850.500000 1
244.800003 1850.500000 1
245.116671 11103.000000 2
245.500000 12953.500000 2
245.800003 1850.500000 1
247.300003 5551.500000 1
250.899994 1850.500000 1
252.100006 3701.000000 1
253.285294 62917.000000 11
254.300003 37010.000000 6
255.340186 396007.000000 67
256.000000 5551.500000 1
256.799988 7402.000000 1
257.185717 51814.000000 9
257.899994 1850.500000 1
258.100006 1850.500000 1
259.100006 11103.000000 2
259.437496 29608.000000 5
259.799988 5551.500000 1
260.600006 1850.500000 1
260.949997 3701.000000 1
261.299988 1850.500000 1
261.500000 1850.500000 1
261.700012 1850.500000 1
262.200012 1850.500000 1
263.899994 1850.500000 1
264.700012 1850.500000 1
266.299988 1850.500000 1
266.500000 5551.500000 1
266.700012 1850.500000 1
267.255554 33309.000000 6
267.600006 16654.500000 3
268.084621 24056.500000 4
268.500000 1850.500000 1
269.376249 148040.000000 25
270.050003 3701.000000 1
270.600006 1850.500000 1
271.323520 31458.500000 5
272.799988 1850.500000 1
273.337490 14804.000000 2
273.899994 1850.500000 1
275.550003 3701.000000 1
277.000000 1850.500000 1
278.399994 1850.500000 1
279.000000 1850.500000 1
279.200012 3701.000000 1
279.399994 5551.500000 1
279.799988 1850.500000 1
280.100006 3701.000000 1
281.000000 3701.000000 1
281.449997 7402.000000 1
281.799988 3701.000000 1
282.299988 7402.000000 1
283.365451 101777.500000 17
284.200012 3701.000000 1
284.399994 3701.000000 1
284.799988 7402.000000 1
285.418745 29608.000000 5
287.100006 1850.500000 1
287.299988 14804.000000 2
289.100006 3701.000000 1
292.899994 1850.500000 1
293.299988 1850.500000 1
294.299988 1850.500000 1
294.500000 1850.500000 1
294.799988 3701.000000 1
295.262497 14804.000000 2
295.799988 3701.000000 1
296.000000 5551.500000 1
297.324494 181349.000000 30
298.399994 1850.500000 1
299.352001 46262.500000 8
300.799988 1850.500000 1
301.299988 5551.500000 1
301.700012 3701.000000 1
307.600006 3701.000000 1
308.000000 1850.500000 1
308.299988 3701.000000 1
309.000000 3701.000000 1
309.299998 5551.500000 1
309.600006 1850.500000 1
309.899994 1850.500000 1
310.150009 3701.000000 1
310.600006 1850.500000 1
310.799988 1850.500000 1
311.000000 12953.500000 2
311.349995 66618.000000 11
312.100006 1850.500000 1
312.799988 1850.500000 1
313.228577 25907.000000 4
313.600006 9252.500000 2
313.899994 11103.000000 2
314.700012 1850.500000 1
315.399994 3701.000000 1
320.399994 1850.500000 1
322.000000 1850.500000 1
322.200012 3701.000000 1
323.000000 3701.000000 1
323.399994 7402.000000 1
324.700012 1850.500000 1
325.100006 3701.000000 1
325.337490 14804.000000 2
325.600006 7402.000000 1
326.050003 3701.000000 1
326.600006 1850.500000 1
326.799988 1850.500000 1
327.700012 1850.500000 1
327.899994 1850.500000 1
333.200012 1850.500000 1
336.799988 1850.500000 1
337.100006 3701.000000 1
337.600006 7402.000000 1
338.100006 1850.500000 1
338.899994 1850.500000 1
339.453333 27757.500000 5
340.200012 3701.000000 1
340.700012 3701.000000 1
349.799988 1850.500000 1
350.299988 1850.500000 1
351.100006 1850.500000 1
351.600006 1850.500000 1
352.349991 3701.000000 1
352.899994 1850.500000 1
353.200012 7402.000000 1
353.650009 3701.000000 1
364.600006 1850.500000 1
365.399994 1850.500000 1
366.399994 1850.500000 1
366.700012 3701.000000 1
367.200012 3701.000000 1
367.399994 3701.000000 1
367.799988 3701.000000 1
380.100006 3701.000000 1
380.449997 3701.000000 1
380.700012 3701.000000 1
380.899994 1850.500000 1
393.299988 1850.500000 1
394.600006 1850.500000 1
395.513890 133236.000000 22
//
