ACCESSION: MSBNK-PFOS_research_group-FFF00094
RECORD_TITLE: Dehydroepiandrosterone; LC-APPI-QQ; MS2; CE:20 V; [M-2H2O+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$NAME: Dehydroepiandrosterone
CH$COMPOUND_CLASS: Natural Product; Steroid hormone
CH$FORMULA: C19H28O2
CH$EXACT_MASS: 288.20893
CH$SMILES: OC(C4)CC(=C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
CH$IUPAC: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14?,15?,16?,18?,19?/m0/s1
CH$LINK: CAS
53-43-0
CH$LINK: LIPIDBANK
SST0185
CH$LINK: INCHIKEY
FMGSKLZLMKYGDP-IHFGAHDLSA-N
AC$INSTRUMENT: API2000
AC$INSTRUMENT_TYPE: LC-APPI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$CHROMATOGRAPHY: RETENTION_TIME 0.820883 min
MS$FOCUSED_ION: BASE_PEAK 253.300003
MS$FOCUSED_ION: PRECURSOR_M/Z 253.300000
MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H2O+H]+
PK$SPLASH: splash10-0udi-0490000000-18d98281f8dee916c0e2
PK$NUM_PEAK: 201
PK$PEAK: m/z int. rel.int.
38.700001 1350.500000 1
41.299999 2701.000000 1
43.100000 5402.000000 1
51.900002 1350.500000 1
53.000000 2701.000000 1
54.299999 1350.500000 1
54.966667 24309.000000 1
55.299999 4051.500000 1
56.875001 5402.000000 1
58.350000 2701.000000 1
59.000000 1350.500000 1
64.800003 1350.500000 1
65.300003 1350.500000 1
66.000000 1350.500000 1
66.199997 4051.500000 1
67.023308 179616.500000 2
67.800003 5402.000000 1
68.266668 8103.000000 1
69.041881 158008.500000 2
70.099998 1350.500000 1
70.400002 1350.500000 1
71.000000 2701.000000 1
71.400002 2701.000000 1
72.400002 1350.500000 1
74.699997 1350.500000 1
75.000000 1350.500000 1
77.087499 10804.000000 1
77.750000 2701.000000 1
78.000000 1350.500000 1
79.056897 156658.000000 2
81.080529 1942019.000000 21
83.058923 401098.500000 4
84.624998 5402.000000 1
85.099998 6752.500000 1
85.300003 8103.000000 1
88.900002 1350.500000 1
89.300003 1350.500000 1
89.649998 2701.000000 1
89.900002 1350.500000 1
91.020354 305213.000000 3
92.300003 20257.500000 1
93.080915 679301.500000 7
95.027899 745476.000000 8
95.900002 1350.500000 1
96.450001 10804.000000 1
97.103845 70226.000000 1
98.000000 1350.500000 1
98.900002 1350.500000 1
99.300003 1350.500000 1
101.049999 2701.000000 1
101.400002 1350.500000 1
101.699997 1350.500000 1
102.699997 2701.000000 1
103.000000 5402.000000 1
103.300003 4051.500000 1
105.028190 656343.000000 7
105.699997 5402.000000 1
105.950001 2701.000000 1
107.020130 623931.000000 7
109.079544 1359953.500000 15
110.525000 5402.000000 1
111.129630 72927.000000 1
112.199997 1350.500000 1
113.199997 1350.500000 1
113.400002 1350.500000 1
113.900002 1350.500000 1
114.800003 5402.000000 1
115.055555 12154.500000 1
115.559999 6752.500000 1
115.971429 9453.500000 1
117.088478 328171.500000 4
118.099998 6752.500000 1
119.026050 321419.000000 3
121.080509 956154.000000 10
122.000000 8103.000000 1
123.083388 406500.500000 4
123.900002 5402.000000 1
124.400002 1350.500000 1
124.699997 1350.500000 1
124.900002 2701.000000 1
125.300003 8103.000000 1
125.500000 2701.000000 1
126.400002 2701.000000 1
126.800003 1350.500000 1
128.027778 48618.000000 1
129.063897 471324.500000 5
130.191664 16206.000000 1
131.077700 575313.000000 6
131.800003 4051.500000 1
132.100006 8103.000000 1
133.098034 549653.500000 6
134.100006 10804.000000 1
135.108737 556406.000000 6
136.300003 2701.000000 1
137.193748 21608.000000 1
139.000000 1350.500000 1
139.399994 1350.500000 1
140.100006 5402.000000 1
141.070652 248492.000000 3
142.138574 94535.000000 1
143.075000 2555146.000000 27
145.056090 1906906.000000 20
147.137401 2058162.000000 22
149.127689 1268119.500000 14
150.000000 2701.000000 1
150.899994 2701.000000 1
151.399994 1350.500000 1
152.250000 2701.000000 1
152.550003 2701.000000 1
152.899994 8103.000000 1
153.100006 4051.500000 1
153.399994 8103.000000 1
155.091935 502386.000000 5
157.116458 4316198.000000 46
159.084771 1738093.500000 19
160.164286 18907.000000 1
161.084337 448366.000000 5
162.274998 10804.000000 1
162.650002 2701.000000 1
163.199997 1350.500000 1
164.500000 1350.500000 1
164.699997 4051.500000 1
164.899994 6752.500000 1
165.849998 2701.000000 1
166.100006 1350.500000 1
166.500000 1350.500000 1
166.950000 37814.000000 1
167.699997 13505.000000 1
169.071041 596921.000000 6
171.095981 3562619.000000 38
172.166669 16206.000000 1
173.178704 875124.000000 9
173.899994 2701.000000 1
174.855554 24309.000000 1
175.391999 33762.500000 1
176.100006 1350.500000 1
178.000000 4051.500000 1
178.399994 1350.500000 1
178.650002 2701.000000 1
178.949997 8103.000000 1
179.899994 5402.000000 1
181.133334 36463.500000 1
183.115782 2087873.000000 22
185.143151 1577384.000000 17
187.160495 817052.500000 9
187.899994 2701.000000 1
188.300003 2701.000000 1
188.899994 1350.500000 1
189.100006 1350.500000 1
190.300003 1350.500000 1
190.899994 1350.500000 1
191.199997 5402.000000 1
191.550003 2701.000000 1
192.020000 27010.000000 1
192.837500 10804.000000 1
193.199997 13505.000000 1
193.775002 5402.000000 1
194.199997 5402.000000 1
195.248612 97236.000000 1
197.186969 10986317.500000 118
199.174023 1382912.000000 15
202.300003 1350.500000 1
203.000000 2701.000000 1
203.349998 5402.000000 1
204.000000 1350.500000 1
204.600006 1350.500000 1
205.000000 1350.500000 1
205.300003 2701.000000 1
205.500000 1350.500000 1
205.899994 2701.000000 1
206.199997 2701.000000 1
207.194737 25659.500000 1
208.100006 1350.500000 1
208.899994 31061.500000 1
211.166794 2122986.000000 23
218.399994 1350.500000 1
218.800003 1350.500000 1
219.399994 1350.500000 1
219.699997 1350.500000 1
219.899994 2701.000000 1
220.399994 4051.500000 1
221.189191 49968.500000 1
222.000000 1350.500000 1
223.148838 174214.500000 2
224.239504 218781.000000 2
225.189708 1391015.000000 15
233.100006 1350.500000 1
235.225000 70226.000000 1
235.916662 8103.000000 1
236.199997 5402.000000 1
236.500000 4051.500000 1
236.899994 8103.000000 1
238.252218 548303.000000 6
247.199997 1350.500000 1
248.949997 2701.000000 1
249.300003 1350.500000 1
249.699997 2701.000000 1
250.199997 2701.000000 1
250.399994 6752.500000 1
253.283448 93143985.000000 999
265.600006 1350.500000 1
//
