ACCESSION: MSBNK-PFOS_research_group-FFF00160
RECORD_TITLE: Campesterol; LC-APPI-QQ; MS2; CE:50 V; [M-H2O+H]+
DATE: 2016.01.19 (Created 2011.04.04, 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$NAME: Campesterol
CH$COMPOUND_CLASS: Natural Product; Sterol
CH$FORMULA: C28H48O
CH$EXACT_MASS: 400.37052
CH$SMILES: C(C(CCC(C)C(C4)C(C3C4)(C)CCC(C13)C(C2)(C(CC(C2)O)=CC1)C)C)(C)C
CH$IUPAC: InChI=1S/C28H48O/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/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19?,20?,22-,23?,24?,25?,26?,27?,28?/m0/s1
CH$LINK: CAS
474-62-4
CH$LINK: LIPIDBANK
SST0036
CH$LINK: INCHIKEY
SGNBVLSWZMBQTH-FEGPEKPQSA-N
AC$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$FOCUSED_ION: BASE_PEAK 81.000000
MS$FOCUSED_ION: PRECURSOR_M/Z 383.400000
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-0apj-9700000000-9637593fd8d94d472d6b
PK$NUM_PEAK: 305
PK$PEAK: m/z int. rel.int.
37.900002 1850.500000 1
39.040000 18505.000000 2
40.200001 3701.000000 1
41.192856 51814.000000 5
41.650000 3701.000000 1
43.061916 792014.000000 73
43.799999 5551.500000 1
44.000000 1850.500000 1
51.200001 3701.000000 1
52.299999 1850.500000 1
53.549999 18505.000000 2
55.094797 2276115.000000 209
57.156363 3286488.000000 302
58.500000 1850.500000 1
58.799999 1850.500000 1
59.099998 1850.500000 1
62.099998 1850.500000 1
62.750000 3701.000000 1
63.200001 3701.000000 1
63.900002 1850.500000 1
64.199997 7402.000000 1
64.787502 14804.000000 1
65.091665 22206.000000 2
65.385716 25907.000000 2
67.132187 4035940.500000 371
69.118473 4848310.000000 446
70.000000 42561.500000 4
71.144089 2316826.000000 213
72.800003 1850.500000 1
74.199997 1850.500000 1
75.400002 1850.500000 1
75.699997 3701.000000 1
76.000000 7402.000000 1
76.199997 7402.000000 1
77.100000 218359.000000 20
77.699997 18505.000000 2
79.050833 2555540.500000 235
81.118294 10196255.000000 938
83.132765 3693598.000000 340
84.199997 25907.000000 2
85.121784 891941.000000 82
86.000000 5551.500000 1
86.800003 1850.500000 1
87.099998 1850.500000 1
87.649998 3701.000000 1
87.900002 3701.000000 1
88.300003 1850.500000 1
91.081333 2775750.000000 255
93.098588 6291700.000000 579
95.071570 10856883.500000 999
97.136539 2116972.000000 195
98.099998 1850.500000 1
98.300003 1850.500000 1
99.099998 3701.000000 1
99.400002 3701.000000 1
102.049999 7402.000000 1
102.599998 5551.500000 1
102.900002 12953.500000 1
105.077911 5864234.500000 540
107.052772 5074071.000000 467
109.122645 6717315.000000 618
111.080107 344193.000000 32
113.000000 1850.500000 1
113.599998 1850.500000 1
113.900002 1850.500000 1
114.716665 11103.000000 1
115.000000 12953.500000 1
115.800003 7402.000000 1
117.137902 229462.000000 21
119.091271 3900854.000000 359
121.119311 2203945.500000 203
123.090625 1361968.000000 125
124.000000 5551.500000 1
125.139998 18505.000000 2
127.250000 3701.000000 1
127.900002 5551.500000 1
128.300003 3701.000000 1
129.100006 22206.000000 2
130.234786 42561.500000 4
131.189674 680984.000000 63
133.151140 3249478.000000 299
135.131672 3564063.000000 328
137.202117 349744.500000 32
140.699997 1850.500000 1
141.550003 3701.000000 1
142.000000 5551.500000 1
142.416662 11103.000000 1
143.192858 51814.000000 5
145.100991 1121403.000000 103
147.163142 5547799.000000 510
149.174439 1484101.000000 137
150.100001 5551.500000 1
150.500000 1850.500000 1
150.699997 14804.000000 1
151.071430 51814.000000 5
153.000000 1850.500000 1
154.600006 1850.500000 1
155.100006 1850.500000 1
155.750000 3701.000000 1
156.942856 25907.000000 2
157.399998 25907.000000 2
159.134258 1134356.500000 104
161.143356 3815731.000000 351
162.000000 5551.500000 1
163.262758 536645.000000 49
163.899999 5551.500000 1
164.199997 1850.500000 1
164.674999 7402.000000 1
165.228572 25907.000000 2
165.600006 5551.500000 1
166.300003 3701.000000 1
167.800003 1850.500000 1
168.199997 1850.500000 1
168.699997 1850.500000 1
169.349998 3701.000000 1
170.300003 3701.000000 1
170.550003 11103.000000 1
171.052635 35159.500000 3
173.177359 588459.000000 54
175.158909 1017775.000000 94
176.000000 1850.500000 1
176.683332 11103.000000 1
177.321053 175797.500000 16
178.100006 1850.500000 1
178.399994 3701.000000 1
179.199997 9252.500000 1
179.399994 5551.500000 1
182.699997 3701.000000 1
183.300003 3701.000000 1
184.000000 3701.000000 1
185.296001 92525.000000 9
186.280002 37010.000000 3
187.161049 318286.000000 29
189.206926 427465.500000 39
189.949997 3701.000000 1
190.500000 3701.000000 1
190.800003 5551.500000 1
191.039999 18505.000000 2
191.699997 1850.500000 1
192.500000 1850.500000 1
192.800003 3701.000000 1
193.000000 3701.000000 1
193.300003 7402.000000 1
193.699997 1850.500000 1
196.500000 1850.500000 1
196.899994 1850.500000 1
198.399994 5551.500000 1
198.600006 1850.500000 1
199.168185 81422.000000 7
201.194920 582907.500000 54
202.200000 9252.500000 1
202.600006 9252.500000 1
203.269445 266472.000000 25
204.399994 1850.500000 1
205.228572 25907.000000 2
205.600006 3701.000000 1
206.000000 1850.500000 1
207.199997 7402.000000 1
208.600006 1850.500000 1
209.100006 1850.500000 1
210.899994 1850.500000 1
211.300003 1850.500000 1
212.000000 3701.000000 1
212.600006 1850.500000 1
213.099998 48113.000000 4
214.399994 20355.500000 2
215.207418 673582.000000 62
215.899994 3701.000000 1
216.150002 7402.000000 1
216.500000 1850.500000 1
217.332353 125834.000000 12
217.899994 3701.000000 1
218.300003 1850.500000 1
218.699997 1850.500000 1
219.100006 7402.000000 1
219.316668 22206.000000 2
220.949997 3701.000000 1
221.300003 1850.500000 1
221.600006 3701.000000 1
225.500000 1850.500000 1
227.199997 5551.500000 1
227.849998 7402.000000 1
229.281443 179498.500000 17
230.199997 3701.000000 1
230.500000 1850.500000 1
231.100006 11103.000000 1
231.349998 14804.000000 1
231.600006 9252.500000 1
231.899994 1850.500000 1
232.800003 1850.500000 1
233.300003 5551.500000 1
233.600006 1850.500000 1
235.500000 1850.500000 1
238.800003 1850.500000 1
239.000000 1850.500000 1
239.300003 3701.000000 1
239.500000 1850.500000 1
240.300003 3701.000000 1
241.150005 14804.000000 1
241.600006 3701.000000 1
242.000000 5551.500000 1
242.575005 7402.000000 1
243.314999 74020.000000 7
245.250000 11103.000000 1
245.600006 7402.000000 1
245.800003 1850.500000 1
246.399994 1850.500000 1
247.016668 11103.000000 1
247.337500 14804.000000 1
247.674999 7402.000000 1
248.899994 1850.500000 1
252.500000 1850.500000 1
253.449997 3701.000000 1
254.100006 1850.500000 1
254.300003 1850.500000 1
255.399994 7402.000000 1
255.949997 3701.000000 1
256.299988 16654.500000 2
257.419995 55515.000000 5
258.299988 1850.500000 1
258.500000 1850.500000 1
258.799988 1850.500000 1
259.075005 14804.000000 1
259.725006 7402.000000 1
261.250000 11103.000000 1
261.566671 11103.000000 1
262.399994 1850.500000 1
268.100006 5551.500000 1
268.799988 3701.000000 1
269.200012 5551.500000 1
269.700012 3701.000000 1
270.000000 1850.500000 1
271.224998 22206.000000 2
272.250000 3701.000000 1
273.407690 96226.000000 9
275.000000 1850.500000 1
275.299988 5551.500000 1
275.500000 11103.000000 1
277.200012 1850.500000 1
279.299988 1850.500000 1
280.200012 1850.500000 1
280.899994 1850.500000 1
283.250000 3701.000000 1
284.050003 3701.000000 1
284.399994 3701.000000 1
284.700012 1850.500000 1
285.000000 7402.000000 1
285.299988 12953.500000 1
285.500000 11103.000000 1
285.700012 5551.500000 1
286.600006 1850.500000 1
287.376463 31458.500000 3
288.700012 1850.500000 1
289.000000 1850.500000 1
293.299988 1850.500000 1
296.500000 1850.500000 1
296.949997 3701.000000 1
297.299988 1850.500000 1
297.500000 1850.500000 1
298.200012 1850.500000 1
298.899994 3701.000000 1
299.533335 11103.000000 1
300.000000 1850.500000 1
300.500000 3701.000000 1
301.500000 22206.000000 2
303.700012 1850.500000 1
305.700012 1850.500000 1
308.100006 1850.500000 1
310.500000 1850.500000 1
311.600006 3701.000000 1
312.600006 1850.500000 1
312.899994 1850.500000 1
313.250000 11103.000000 1
314.949997 3701.000000 1
315.200012 1850.500000 1
315.399994 1850.500000 1
315.600006 1850.500000 1
321.100006 1850.500000 1
323.399994 1850.500000 1
325.100006 3701.000000 1
326.000000 1850.500000 1
326.200012 1850.500000 1
326.700012 3701.000000 1
327.339996 9252.500000 1
327.600006 5551.500000 1
338.399994 1850.500000 1
339.250000 3701.000000 1
340.250000 3701.000000 1
340.500000 1850.500000 1
341.299988 1850.500000 1
341.600006 3701.000000 1
343.000000 1850.500000 1
351.600006 1850.500000 1
353.799988 1850.500000 1
354.200012 1850.500000 1
354.550003 3701.000000 1
355.700012 1850.500000 1
365.200012 1850.500000 1
367.100006 1850.500000 1
368.100006 1850.500000 1
368.500000 1850.500000 1
381.050003 3701.000000 1
381.500000 1850.500000 1
382.799988 1850.500000 1
383.533335 55515.000000 5
//
