ACCESSION: MSBNK-PFOS_research_group-FFF00120
RECORD_TITLE: Brassicasterol; LC-APPI-QQ; MS2; CE:40 V; [M-H2O+H]+
DATE: 2016.01.19 (Created 2011.03.01, 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$NAME: Brassicasterol
CH$COMPOUND_CLASS: Natural Product; Sterol
CH$FORMULA: C28H46O
CH$EXACT_MASS: 398.35487
CH$SMILES: C(C(C=CC(C)C(C4)C(C3C4)(C)CCC(C13)C(C2)(C(CC(C2)O)=CC1)C)C)(C)C
CH$IUPAC: InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19?,20?,22-,23?,24?,25?,26?,27?,28?/m0/s1
CH$LINK: CAS
474-67-9
CH$LINK: LIPIDBANK
SST9065
CH$LINK: INCHIKEY
OILXMJHPFNGGTO-FQRXBOAXSA-N
AC$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$FOCUSED_ION: BASE_PEAK 159.100006
MS$FOCUSED_ION: PRECURSOR_M/Z 381.400000
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-05nb-4930000000-ec8e09620845fc5c7498
PK$NUM_PEAK: 324
PK$PEAK: m/z int. rel.int.
38.900002 3701.000000 1
39.099998 1850.500000 1
39.299999 1850.500000 1
40.599998 5551.500000 1
40.956251 29608.000000 4
41.299999 7402.000000 1
41.700001 1850.500000 1
42.299999 7402.000000 1
43.046315 175797.500000 22
43.700001 3701.000000 1
51.000000 1850.500000 1
51.900002 3701.000000 1
52.700001 5551.500000 1
52.900002 9252.500000 1
53.275000 7402.000000 1
53.500000 1850.500000 1
55.073054 618067.000000 78
57.123848 2048503.500000 257
58.299999 3701.000000 1
58.700001 3701.000000 1
61.299999 1850.500000 1
62.000000 1850.500000 1
63.299999 1850.500000 1
64.199997 1850.500000 1
64.599998 7402.000000 1
64.900002 12953.500000 2
65.099998 7402.000000 1
65.333336 16654.500000 2
67.104382 1182469.500000 149
69.073247 7677724.500000 965
71.120257 1004821.500000 126
73.000000 1850.500000 1
75.699997 1850.500000 1
76.911766 62917.000000 8
78.030000 18505.000000 2
79.017195 817921.000000 103
81.084361 5821673.000000 732
83.090438 3676943.500000 462
85.117705 564402.500000 71
86.000000 1850.500000 1
88.599998 1850.500000 1
88.900002 1850.500000 1
89.574999 7402.000000 1
90.027272 20355.500000 3
91.032204 873436.000000 110
93.092499 3206916.500000 403
95.055494 7949748.000000 999
97.105587 1656197.500000 208
98.099998 5551.500000 1
98.350002 3701.000000 1
99.099998 7402.000000 1
99.800003 1850.500000 1
100.199997 1850.500000 1
101.099998 1850.500000 1
102.000000 3701.000000 1
103.066666 22206.000000 3
103.400002 16654.500000 2
103.738096 38860.500000 5
105.051693 2842368.000000 357
107.023035 4097007.000000 515
109.077940 6358318.000000 799
111.090361 614366.000000 77
112.099998 1850.500000 1
113.000000 7402.000000 1
113.400002 3701.000000 1
115.099998 11103.000000 1
115.300003 5551.500000 1
115.800003 9252.500000 1
117.010526 210957.000000 27
119.043694 2464866.000000 310
121.095207 3088484.500000 388
123.061218 2128075.000000 267
124.099998 5551.500000 1
125.024444 166545.000000 21
125.900002 1850.500000 1
126.099998 1850.500000 1
126.750000 3701.000000 1
127.099998 1850.500000 1
127.840001 9252.500000 1
128.162500 14804.000000 2
129.140788 140638.000000 18
131.100000 1363818.500000 171
133.109930 3168056.000000 398
135.084558 4433798.000000 557
137.044031 495934.000000 62
137.899994 3701.000000 1
138.399994 1850.500000 1
138.912495 14804.000000 2
139.300003 9252.500000 1
139.600006 1850.500000 1
140.625004 7402.000000 1
140.899994 1850.500000 1
141.100006 5551.500000 1
141.374996 7402.000000 1
142.112505 14804.000000 2
143.029670 336791.000000 42
145.086427 3408621.000000 428
147.126111 6746923.000000 848
149.126212 3360508.000000 422
150.300003 9252.500000 1
151.122132 225761.000000 28
152.000000 3701.000000 1
152.199997 3701.000000 1
152.849998 3701.000000 1
153.100006 1850.500000 1
153.899994 1850.500000 1
154.399994 5551.500000 1
155.199997 9252.500000 1
155.399994 9252.500000 1
155.766668 11103.000000 1
156.208694 42561.500000 5
157.142424 732798.000000 92
159.121768 5525593.000000 694
161.108773 6454544.000000 811
162.084619 24056.500000 3
163.170623 1574775.500000 198
164.940537 68468.500000 9
166.899994 1850.500000 1
167.100006 1850.500000 1
167.849998 3701.000000 1
168.100006 1850.500000 1
168.300003 3701.000000 1
168.674999 7402.000000 1
169.100006 14804.000000 2
169.349998 25907.000000 3
169.800003 11103.000000 1
171.079167 621768.000000 78
173.155490 4415293.000000 555
174.199997 31458.500000 4
175.107460 2083663.000000 262
176.199997 12953.500000 2
176.399994 5551.500000 1
177.196375 612515.500000 77
178.240002 9252.500000 1
179.240985 112880.500000 14
180.449997 3701.000000 1
180.699997 1850.500000 1
181.100006 1850.500000 1
181.300003 1850.500000 1
182.000000 1850.500000 1
182.349998 3701.000000 1
183.190908 40711.000000 5
185.149685 1176918.000000 148
187.118545 3153252.000000 396
189.195903 1987437.000000 250
190.100006 5551.500000 1
190.300003 5551.500000 1
191.155197 284977.000000 36
192.000000 1850.500000 1
193.124998 59216.000000 7
193.800003 1850.500000 1
194.949997 3701.000000 1
195.300003 3701.000000 1
195.800003 5551.500000 1
196.299995 7402.000000 1
197.090000 74020.000000 9
197.423072 24056.500000 3
197.800003 18505.000000 2
198.038891 33309.000000 4
199.193124 1776480.000000 223
201.140931 3734309.000000 469
203.189433 1435988.000000 180
204.399994 1850.500000 1
205.314703 125834.000000 16
205.899994 1850.500000 1
206.399994 1850.500000 1
207.300000 59216.000000 7
207.699997 3701.000000 1
208.399994 1850.500000 1
208.899994 3701.000000 1
209.399994 3701.000000 1
209.899994 3701.000000 1
210.399994 3701.000000 1
211.231252 59216.000000 7
213.168766 2879378.000000 362
215.212304 3188411.500000 401
216.399994 7402.000000 1
217.282269 521841.000000 66
218.000000 1850.500000 1
219.183167 186900.500000 23
220.000000 1850.500000 1
220.899994 14804.000000 2
221.146158 48113.000000 6
221.800003 1850.500000 1
222.399994 1850.500000 1
222.899994 1850.500000 1
223.899994 1850.500000 1
225.053575 51814.000000 7
227.227168 1770928.500000 223
229.206100 1152861.500000 145
230.150002 14804.000000 2
231.245497 390455.500000 49
232.199997 3701.000000 1
232.600006 1850.500000 1
233.274604 233163.000000 29
235.199997 5551.500000 1
237.000000 5551.500000 1
237.500000 1850.500000 1
238.000000 1850.500000 1
239.263157 175797.500000 22
241.242663 2446361.000000 307
242.100006 18505.000000 2
243.316000 555150.000000 70
244.300003 1850.500000 1
245.280000 462625.000000 58
247.283869 114731.000000 14
248.100006 1850.500000 1
248.800003 3701.000000 1
249.300003 1850.500000 1
249.500000 3701.000000 1
250.699997 1850.500000 1
251.399994 3701.000000 1
251.699997 1850.500000 1
252.150002 3701.000000 1
252.500000 3701.000000 1
252.987499 29608.000000 4
253.326085 85123.000000 11
255.284177 2339032.000000 294
256.337490 29608.000000 4
257.243444 451522.000000 57
258.100006 1850.500000 1
258.324989 7402.000000 1
259.428072 210957.000000 27
260.399994 3701.000000 1
260.750000 3701.000000 1
261.000000 3701.000000 1
261.337490 14804.000000 2
261.799988 1850.500000 1
265.600006 3701.000000 1
266.000000 5551.500000 1
266.600006 1850.500000 1
267.292855 51814.000000 7
269.284588 1008522.500000 127
270.216675 11103.000000 1
271.252578 897492.500000 113
272.399994 1850.500000 1
273.299998 331239.500000 42
275.349991 3701.000000 1
277.600006 1850.500000 1
279.200012 3701.000000 1
279.600006 1850.500000 1
280.600006 1850.500000 1
281.000000 12953.500000 2
281.323528 31458.500000 4
282.276473 62917.000000 8
283.298411 699489.000000 88
284.100006 5551.500000 1
285.306297 470027.000000 59
286.100006 7402.000000 1
287.437039 49963.500000 6
288.899994 1850.500000 1
289.200012 1850.500000 1
293.000000 1850.500000 1
294.000000 3701.000000 1
294.600006 1850.500000 1
295.000000 7402.000000 1
295.428567 25907.000000 3
296.000000 24056.500000 3
297.317392 1957829.000000 246
298.100006 1850.500000 1
298.399994 7402.000000 1
299.305032 588459.000000 74
300.100006 3701.000000 1
300.299988 1850.500000 1
301.050003 7402.000000 1
301.299988 5551.500000 1
301.700012 5551.500000 1
304.600006 1850.500000 1
307.200012 1850.500000 1
309.299988 9252.500000 1
309.733337 11103.000000 1
310.000000 1850.500000 1
310.216675 11103.000000 1
311.325542 680984.000000 86
312.100006 7402.000000 1
312.466665 11103.000000 1
313.313047 42561.500000 5
315.399994 1850.500000 1
315.600006 1850.500000 1
316.700012 1850.500000 1
319.100006 1850.500000 1
319.299988 1850.500000 1
320.899994 3701.000000 1
321.100006 1850.500000 1
321.500000 3701.000000 1
322.799988 1850.500000 1
323.150005 14804.000000 2
323.500000 5551.500000 1
323.750000 3701.000000 1
324.000000 3701.000000 1
324.762497 14804.000000 2
325.464208 175797.500000 22
326.399994 3701.000000 1
326.600006 5551.500000 1
327.100006 1850.500000 1
327.299988 1850.500000 1
327.500000 1850.500000 1
328.500000 20355.500000 3
332.899994 1850.500000 1
334.899994 3701.000000 1
335.500000 1850.500000 1
337.000000 3701.000000 1
337.399994 5551.500000 1
337.600006 1850.500000 1
338.200012 12953.500000 2
339.368419 70319.000000 9
340.200012 1850.500000 1
340.500000 1850.500000 1
340.700012 1850.500000 1
351.299988 5551.500000 1
351.500000 1850.500000 1
352.100006 1850.500000 1
352.299988 5551.500000 1
352.550003 3701.000000 1
353.366662 16654.500000 2
362.799988 1850.500000 1
363.000000 1850.500000 1
365.399994 1850.500000 1
366.381254 59216.000000 7
379.300003 7402.000000 1
380.000000 9252.500000 1
381.408154 4720625.500000 593
382.299988 3701.000000 1
382.600006 1850.500000 1
//