ACCESSION: MSBNK-PFOS_research_group-FFF00128
RECORD_TITLE: Estriol; LC-APPI-QQ; MS2; CE:30 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$NAME: Estriol
CH$COMPOUND_CLASS: Natural Product; Steroid hormone
CH$FORMULA: C18H24O3
CH$EXACT_MASS: 288.17254
CH$SMILES: Oc(c4)cc(C3)c(c4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C(O)1
CH$IUPAC: InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13?,14?,15?,16-,17+,18?/m1/s1
CH$LINK: CAS
50-27-1
CH$LINK: LIPIDBANK
SST0014
CH$LINK: INCHIKEY
PROQIPRRNZUXQM-SBZGPEHISA-N
AC$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$FOCUSED_ION: BASE_PEAK 253.199997
MS$FOCUSED_ION: PRECURSOR_M/Z 271.200000
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-0pc0-1930000000-e27e730fa07edb6f3821
PK$NUM_PEAK: 256
PK$PEAK: m/z int. rel.int.
38.799999 1350.500000 1
40.400002 1350.500000 1
41.000000 1350.500000 1
41.200001 1350.500000 1
42.049999 2701.000000 1
42.983334 48618.000000 6
43.799999 1350.500000 1
44.850000 2701.000000 1
45.299999 1350.500000 1
52.000000 1350.500000 1
53.049999 2701.000000 1
53.799999 1350.500000 1
54.400002 1350.500000 1
55.038095 28360.500000 3
55.400002 5402.000000 1
55.599998 1350.500000 1
55.799999 1350.500000 1
56.775000 5402.000000 1
57.000000 4051.500000 1
57.299999 6752.500000 1
57.599998 1350.500000 1
58.750000 2701.000000 1
59.000000 2701.000000 1
59.400002 1350.500000 1
65.000000 2701.000000 1
65.300003 2701.000000 1
65.500000 1350.500000 1
65.850002 2701.000000 1
67.079867 201224.500000 24
68.199997 1350.500000 1
68.995000 54020.000000 6
69.800003 4051.500000 1
70.000000 4051.500000 1
70.199997 9453.500000 1
71.093221 318718.000000 38
72.900002 1350.500000 1
74.400002 2701.000000 1
75.250000 2701.000000 1
76.099998 1350.500000 1
76.400002 4051.500000 1
76.875002 21608.000000 3
77.800001 4051.500000 1
78.978704 291708.000000 35
81.085060 1120915.000000 133
81.900002 1350.500000 1
82.300001 4051.500000 1
83.111111 48618.000000 6
83.900002 2701.000000 1
84.300003 6752.500000 1
85.023809 170163.000000 20
85.800003 2701.000000 1
86.699997 1350.500000 1
87.699997 1350.500000 1
89.300003 1350.500000 1
90.000000 5402.000000 1
90.350002 8103.000000 1
91.003333 81030.000000 10
93.079246 858918.000000 102
95.066622 995318.500000 118
96.000000 1350.500000 1
96.300003 1350.500000 1
97.236364 44566.500000 5
98.099998 8103.000000 1
98.400002 2701.000000 1
99.066667 24309.000000 3
100.199997 1350.500000 1
100.699997 1350.500000 1
100.900002 1350.500000 1
103.150000 16206.000000 2
103.900002 5402.000000 1
104.224998 5402.000000 1
105.014161 305213.000000 36
107.035070 1736743.000000 207
109.092899 684703.500000 81
111.049999 102638.000000 12
113.000000 2701.000000 1
113.250000 2701.000000 1
114.500000 4051.500000 1
115.000000 12154.500000 1
115.699997 1350.500000 1
116.039999 6752.500000 1
116.861113 24309.000000 3
117.699997 1350.500000 1
118.199997 1350.500000 1
118.933333 56721.000000 7
121.068862 676600.500000 81
122.800000 18907.000000 2
123.233331 12154.500000 1
124.978572 75628.000000 9
126.300003 2701.000000 1
126.599998 4051.500000 1
127.116665 16206.000000 2
128.000000 5402.000000 1
128.892852 18907.000000 2
129.237501 21608.000000 3
131.119393 445665.000000 53
133.064061 8394708.000000 999
134.961109 24309.000000 3
135.800003 1350.500000 1
136.199997 1350.500000 1
136.500000 1350.500000 1
136.699997 1350.500000 1
137.199997 2701.000000 1
138.300003 1350.500000 1
138.500000 2701.000000 1
139.040002 13505.000000 2
139.699997 1350.500000 1
140.000000 2701.000000 1
140.199997 2701.000000 1
141.061903 170163.000000 20
142.100006 1350.500000 1
142.399994 6752.500000 1
142.928567 18907.000000 2
145.010306 1677321.000000 200
147.068126 338975.500000 40
148.100006 1350.500000 1
148.500000 5402.000000 1
149.099998 14855.500000 2
150.699997 6752.500000 1
151.066671 8103.000000 1
151.399994 5402.000000 1
151.699997 2701.000000 1
152.050003 5402.000000 1
153.165218 62123.000000 7
153.883329 8103.000000 1
154.300003 8103.000000 1
155.183332 81030.000000 10
157.072533 6814623.000000 811
159.080301 7280545.500000 866
161.056604 286306.000000 34
162.000000 1350.500000 1
162.600006 2701.000000 1
163.000000 10804.000000 1
163.284612 17556.500000 2
164.300003 2701.000000 1
164.500000 10804.000000 1
165.016325 132349.000000 16
165.699997 1350.500000 1
165.899994 1350.500000 1
166.125004 5402.000000 1
167.158332 97236.000000 12
168.399994 2701.000000 1
169.036537 140452.000000 17
170.238888 24309.000000 3
170.996015 745476.000000 89
173.128910 569911.000000 68
174.150002 2701.000000 1
175.111269 95885.500000 11
176.500000 4051.500000 1
177.199997 6752.500000 1
177.899994 10804.000000 1
178.199997 8103.000000 1
179.089166 324120.000000 39
180.150002 5402.000000 1
180.399994 6752.500000 1
180.800001 31061.500000 4
181.120004 40515.000000 5
183.084210 1436932.000000 171
185.066120 741424.500000 88
185.800003 2701.000000 1
186.120001 13505.000000 2
186.800003 13505.000000 2
187.158332 32412.000000 4
188.699997 1350.500000 1
189.000000 5402.000000 1
189.300003 6752.500000 1
190.500000 4051.500000 1
191.100006 4051.500000 1
191.300003 2701.000000 1
192.150002 2701.000000 1
192.399994 2701.000000 1
193.154547 59422.000000 7
194.160004 13505.000000 2
195.150000 129648.000000 15
197.118274 4507969.000000 536
198.149456 619879.500000 74
199.303846 70226.000000 8
199.899994 6752.500000 1
201.086132 876474.500000 104
203.044444 12154.500000 1
203.399994 8103.000000 1
204.699997 1350.500000 1
204.899994 1350.500000 1
205.500000 1350.500000 1
205.799998 4051.500000 1
206.399994 2701.000000 1
207.277776 24309.000000 3
207.800003 1350.500000 1
208.050003 2701.000000 1
209.101802 149905.500000 18
210.072727 74277.500000 9
211.062020 1336995.000000 159
213.167588 1562528.500000 186
213.955553 12154.500000 1
214.699997 5402.000000 1
214.955553 24309.000000 3
215.266665 16206.000000 2
215.849998 2701.000000 1
216.300003 1350.500000 1
217.000000 1350.500000 1
217.300003 1350.500000 1
219.300003 1350.500000 1
219.600006 1350.500000 1
219.899999 4051.500000 1
220.199997 1350.500000 1
220.874996 5402.000000 1
221.100006 4051.500000 1
221.900002 5402.000000 1
222.199997 2701.000000 1
222.500000 1350.500000 1
223.177780 24309.000000 3
225.100683 395696.500000 47
227.162278 533447.500000 63
228.000000 9453.500000 1
228.263636 14855.500000 2
229.000000 12154.500000 1
229.300003 8103.000000 1
233.100006 2701.000000 1
233.899994 1350.500000 1
234.500000 1350.500000 1
234.935710 18907.000000 2
235.500000 4051.500000 1
236.200002 4051.500000 1
236.750000 5402.000000 1
237.000000 2701.000000 1
237.250000 2701.000000 1
237.600006 2701.000000 1
238.100006 35113.000000 4
239.055556 121545.000000 14
239.899994 2701.000000 1
240.300003 1350.500000 1
240.816663 16206.000000 2
241.283335 8103.000000 1
241.500000 5402.000000 1
241.899994 2701.000000 1
242.500000 4051.500000 1
242.889995 13505.000000 2
243.100006 17556.500000 2
243.378572 37814.000000 5
244.300003 1350.500000 1
246.100006 1350.500000 1
249.100006 1350.500000 1
249.399994 1350.500000 1
249.600006 1350.500000 1
251.086665 81030.000000 10
251.899994 8103.000000 1
253.215366 8103000.000000 964
254.399994 2701.000000 1
255.000000 4051.500000 1
255.250000 2701.000000 1
255.650002 2701.000000 1
256.283335 16206.000000 2
269.200012 2701.000000 1
269.500000 2701.000000 1
271.203736 2241830.000000 267
272.500000 1350.500000 1
//
