ACCESSION: MSBNK-PFOS_research_group-FFF00235
RECORD_TITLE: Estrone; LC-APPI-QQ; MS2; CE:30 V; [M+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$NAME: Estrone
CH$COMPOUND_CLASS: Natural Product; Steroid hormone
CH$FORMULA: C18H22O2
CH$EXACT_MASS: 270.16198
CH$SMILES: Oc(c4)cc(C3)c(c4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
CH$IUPAC: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3
CH$LINK: CAS
53-16-7
CH$LINK: LIPIDBANK
SST0015
CH$LINK: INCHIKEY
DNXHEGUUPJUMQT-UHFFFAOYSA-N
AC$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$FOCUSED_ION: BASE_PEAK 159.000000
MS$FOCUSED_ION: PRECURSOR_M/Z 271.100000
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a59-0920000000-30ccf4bfc13bdb6449be
PK$NUM_PEAK: 227
PK$PEAK: m/z int. rel.int.
39.000000 2701.000000 1
40.500000 1350.500000 1
40.940000 6752.500000 1
41.299999 1350.500000 1
41.500000 2701.000000 1
43.048387 251193.000000 7
43.799999 1350.500000 1
44.200001 1350.500000 1
44.599998 1350.500000 1
44.900002 2701.000000 1
45.400002 1350.500000 1
51.299999 1350.500000 1
51.500000 1350.500000 1
51.900002 1350.500000 1
53.099998 2701.000000 1
54.099998 1350.500000 1
54.500000 6752.500000 1
55.154838 83731.000000 2
55.800001 4051.500000 1
56.299999 1350.500000 1
56.950000 10804.000000 1
57.299999 8103.000000 1
58.000000 1350.500000 1
58.400002 2701.000000 1
59.000000 6752.500000 1
61.099998 1350.500000 1
62.900002 1350.500000 1
64.350002 2701.000000 1
64.649998 2701.000000 1
64.960001 6752.500000 1
65.649998 8103.000000 1
67.130814 464572.000000 13
69.077192 153957.000000 4
71.060604 1789412.500000 51
72.400002 1350.500000 1
73.250000 2701.000000 1
75.199997 2701.000000 1
75.800003 1350.500000 1
76.099998 1350.500000 1
77.152172 62123.000000 2
79.044504 761682.000000 22
81.102747 3835420.000000 109
83.120779 103988.500000 3
83.916668 8103.000000 1
85.092910 723868.000000 21
85.800003 4051.500000 1
87.350002 5402.000000 1
88.699997 1350.500000 1
88.900002 1350.500000 1
89.099998 1350.500000 1
89.300003 2701.000000 1
90.049999 8103.000000 1
90.366669 32412.000000 1
91.094811 286306.000000 8
93.117895 2822545.000000 80
95.082054 1143873.500000 33
96.000000 5402.000000 1
97.097115 140452.000000 4
97.900002 16206.000000 1
98.466667 16206.000000 1
99.110989 122895.500000 3
99.750000 2701.000000 1
100.900002 1350.500000 1
101.099998 2701.000000 1
101.400002 1350.500000 1
101.699997 1350.500000 1
102.000000 1350.500000 1
102.300003 4051.500000 1
103.021739 62123.000000 2
105.038413 1072297.000000 30
107.042987 4602504.000000 131
109.130612 1058792.000000 30
110.199997 5402.000000 1
111.085602 515891.000000 15
113.099998 4051.500000 1
113.900002 4051.500000 1
115.061289 83731.000000 2
117.103603 149905.500000 4
117.966667 8103.000000 1
118.199997 6752.500000 1
119.151219 221482.000000 6
121.092894 1824525.500000 52
122.099998 1350.500000 1
122.300003 4051.500000 1
123.000000 13505.000000 1
125.052874 234987.000000 7
126.300003 1350.500000 1
127.192105 102638.000000 3
128.146512 58071.500000 2
129.109167 162060.000000 5
131.126595 1757000.500000 50
133.100180 31549030.500000 896
134.399994 9453.500000 1
134.674999 10804.000000 1
135.152175 62123.000000 2
135.800003 2701.000000 1
136.399994 2701.000000 1
136.699997 1350.500000 1
137.275002 5402.000000 1
138.100006 1350.500000 1
138.500000 1350.500000 1
139.300003 10804.000000 1
141.124492 931845.000000 26
142.300003 12154.500000 1
145.078093 4475557.000000 127
147.102839 999370.000000 28
148.100006 5402.000000 1
148.399994 4051.500000 1
149.121053 51319.000000 1
149.800003 2701.000000 1
150.100006 2701.000000 1
151.180002 27010.000000 1
151.928569 9453.500000 1
153.243857 76978.500000 2
153.887495 10804.000000 1
157.115066 27644735.000000 785
159.106023 35158917.000000 999
161.089504 463221.500000 13
161.899994 4051.500000 1
162.199997 2701.000000 1
162.500000 4051.500000 1
163.019049 28360.500000 1
163.416662 8103.000000 1
163.800003 2701.000000 1
165.087880 356532.000000 10
166.199997 6752.500000 1
167.083606 329522.000000 9
169.155406 399748.000000 11
171.067791 2121635.500000 60
173.146867 1982534.000000 56
174.171428 18907.000000 1
175.125778 303862.500000 9
175.800003 1350.500000 1
176.050003 2701.000000 1
176.874996 5402.000000 1
177.199997 12154.500000 1
179.149776 1210048.000000 34
180.180002 13505.000000 1
181.069023 248492.000000 7
183.120766 4552535.500000 129
185.125499 2436302.000000 69
186.040508 106689.500000 3
186.399994 32412.000000 1
187.063834 63473.500000 2
188.972974 49968.500000 1
190.000000 1350.500000 1
190.300003 2701.000000 1
190.600001 8103.000000 1
191.100006 8103.000000 1
191.359998 13505.000000 1
193.182500 216080.000000 6
194.000000 6752.500000 1
194.250000 24309.000000 1
195.159793 261997.000000 7
197.161175 14453051.000000 411
198.180615 2633475.000000 75
199.214612 295759.500000 8
201.144958 3857028.000000 110
202.550003 5402.000000 1
203.000000 6752.500000 1
203.500000 9453.500000 1
203.899994 1350.500000 1
204.500000 1350.500000 1
204.799998 4051.500000 1
205.371427 9453.500000 1
206.199997 2701.000000 1
207.121054 51319.000000 1
207.800003 4051.500000 1
209.158883 653642.000000 19
211.152265 4769966.000000 136
213.177534 6780860.500000 193
215.082927 55370.500000 2
216.100006 1350.500000 1
217.150002 2701.000000 1
218.199997 1350.500000 1
218.399994 1350.500000 1
219.699997 1350.500000 1
220.100006 2701.000000 1
220.349998 2701.000000 1
220.800003 1350.500000 1
221.000000 4051.500000 1
222.100000 13505.000000 1
223.200001 78329.000000 2
224.145715 378140.000000 11
225.200000 1058792.000000 30
226.399994 5402.000000 1
227.016668 32412.000000 1
228.133337 20257.500000 1
229.328570 37814.000000 1
229.800003 2701.000000 1
232.600001 4051.500000 1
233.399994 1350.500000 1
233.699997 2701.000000 1
234.300003 1350.500000 1
234.500000 1350.500000 1
235.229168 32412.000000 1
236.199997 9453.500000 1
236.399994 4051.500000 1
236.800003 2701.000000 1
237.000000 4051.500000 1
237.399994 14855.500000 1
238.231397 232286.000000 7
240.899994 5402.000000 1
241.125004 5402.000000 1
242.000000 5402.000000 1
242.300003 2701.000000 1
242.550003 5402.000000 1
243.139683 85081.500000 2
245.000000 1350.500000 1
248.600006 1350.500000 1
249.100006 1350.500000 1
249.300003 4051.500000 1
249.600006 2701.000000 1
249.899994 2701.000000 1
250.300003 1350.500000 1
251.190076 176915.500000 5
253.260584 19050153.000000 541
254.399994 1350.500000 1
254.699997 1350.500000 1
255.000000 2701.000000 1
255.199997 1350.500000 1
255.800003 4051.500000 1
256.000000 6752.500000 1
256.300000 13505.000000 1
268.500000 1350.500000 1
269.100006 2701.000000 1
271.246548 3324931.000000 94
//
