ACCESSION: MSBNK-PFOS_research_group-FFF00084
RECORD_TITLE: Dehydroepiandrosterone; LC-APPI-QQ; MS2; CE:60 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$NAME: Dehydroepiandrosterone
CH$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 0.820867 min
MS$FOCUSED_ION: BASE_PEAK 91.000000
MS$FOCUSED_ION: PRECURSOR_M/Z 271.300000
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-056u-8900000000-bb9e79e7a9b5665fa6a6
PK$NUM_PEAK: 237
PK$PEAK: m/z int. rel.int.
38.700001 5402.000000 1
39.299999 10804.000000 1
39.871429 9453.500000 1
41.093774 694157.000000 51
43.088535 1060142.500000 77
44.857143 18907.000000 1
49.799999 1350.500000 1
50.400002 2701.000000 1
50.799999 8103.000000 1
51.099998 8103.000000 1
51.866667 8103.000000 1
53.070256 263347.500000 19
55.080031 3449177.000000 252
57.062963 109390.500000 8
57.599998 4051.500000 1
58.150000 2701.000000 1
58.500000 2701.000000 1
58.700001 2701.000000 1
58.950001 10804.000000 1
59.200001 4051.500000 1
62.299999 1350.500000 1
62.599998 1350.500000 1
62.900002 2701.000000 1
63.099998 2701.000000 1
63.730000 13505.000000 1
65.096892 521293.000000 38
67.107137 4730801.500000 346
69.100820 988566.000000 72
71.047009 316017.000000 23
72.400002 1350.500000 1
73.400002 2701.000000 1
73.599998 1350.500000 1
74.025000 5402.000000 1
74.400002 4051.500000 1
75.099998 6752.500000 1
77.066523 4066355.500000 297
79.043393 8789054.000000 642
81.095399 6984786.000000 510
83.075172 391645.000000 29
84.300003 1350.500000 1
85.316669 8103.000000 1
85.599998 2701.000000 1
86.599998 2701.000000 1
87.300003 1350.500000 1
87.549999 2701.000000 1
87.900002 1350.500000 1
88.099998 4051.500000 1
88.725001 21608.000000 2
91.056511 13669761.000000 999
93.107356 4259477.000000 311
95.027299 1909607.000000 140
97.097434 1684073.500000 123
98.500000 1350.500000 1
99.300003 2701.000000 1
99.599998 2701.000000 1
100.099998 1350.500000 1
100.599998 2701.000000 1
100.800003 1350.500000 1
101.000000 1350.500000 1
101.599998 12154.500000 1
103.077593 976411.500000 71
105.030567 9048350.000000 661
107.048578 1139822.000000 83
109.081674 338975.500000 25
110.033333 8103.000000 1
110.450001 5402.000000 1
110.800003 2701.000000 1
111.187500 21608.000000 2
115.086207 2310705.500000 169
117.071283 2661835.500000 195
119.061695 2517332.000000 184
120.178571 37814.000000 3
121.082301 152606.500000 11
122.000000 2701.000000 1
122.895456 29711.000000 2
124.199997 1350.500000 1
124.400002 2701.000000 1
124.599998 1350.500000 1
124.800003 1350.500000 1
125.099998 6752.500000 1
128.086725 4740255.000000 346
129.080148 4204106.500000 307
130.099486 1577384.000000 115
131.132274 2167552.500000 158
133.139494 694157.000000 51
134.211109 24309.000000 2
135.213332 81030.000000 6
135.849998 2701.000000 1
136.100006 2701.000000 1
136.300003 1350.500000 1
136.674999 5402.000000 1
137.250000 8103.000000 1
138.100006 1350.500000 1
138.449997 5402.000000 1
141.116333 3175025.500000 232
142.098138 2610516.500000 191
143.098218 2272891.500000 166
144.131905 630683.500000 46
145.080000 1539570.000000 113
147.090697 348429.000000 25
147.800003 5402.000000 1
148.000000 6752.500000 1
148.599998 10804.000000 1
149.000000 10804.000000 1
149.288886 24309.000000 2
149.600006 6752.500000 1
150.500001 16206.000000 1
151.166672 24309.000000 2
152.126389 291708.000000 21
153.096583 1185739.000000 87
155.075963 2348519.500000 172
157.144597 1374809.000000 100
157.984616 70226.000000 5
159.102528 480778.000000 35
159.963634 29711.000000 2
160.245454 29711.000000 2
161.082499 108040.000000 8
161.899994 1350.500000 1
162.100006 4051.500000 1
162.399994 2701.000000 1
162.699997 2701.000000 1
163.528573 9453.500000 1
164.100006 12154.500000 1
164.300003 16206.000000 1
165.115344 510489.000000 37
167.091594 1702980.500000 124
169.095817 1355902.000000 99
171.045946 549653.500000 40
172.164865 99937.000000 7
173.143104 234987.000000 17
174.081818 59422.000000 4
174.600006 5402.000000 1
175.141665 32412.000000 2
175.699997 1350.500000 1
176.000000 1350.500000 1
176.399994 1350.500000 1
177.100006 2701.000000 1
177.399994 1350.500000 1
179.300003 58071.500000 4
181.117380 1103358.500000 81
182.221022 475376.000000 35
183.158427 600972.500000 44
185.133218 390294.500000 29
186.125004 16206.000000 1
187.130109 251193.000000 18
188.000000 17556.500000 1
188.800003 10804.000000 1
189.000000 8103.000000 1
189.300003 12154.500000 1
190.449997 2701.000000 1
191.000000 5402.000000 1
191.199997 4051.500000 1
191.399994 2701.000000 1
191.775002 5402.000000 1
192.100006 5402.000000 1
192.500000 5402.000000 1
193.359089 29711.000000 2
195.188618 332223.000000 24
196.217886 166111.500000 12
197.260389 415954.000000 30
198.133333 206626.500000 15
199.162653 224183.000000 16
200.453848 35113.000000 3
201.220001 40515.000000 3
201.500000 6752.500000 1
202.300003 4051.500000 1
202.550003 2701.000000 1
203.000000 2701.000000 1
203.199997 2701.000000 1
203.600001 4051.500000 1
204.199997 1350.500000 1
205.100006 1350.500000 1
205.399994 2701.000000 1
206.200005 5402.000000 1
206.600006 5402.000000 1
207.150002 13505.000000 1
208.046157 17556.500000 1
208.399994 16206.000000 1
208.997619 56721.000000 4
209.699997 8103.000000 1
209.899994 2701.000000 1
211.166233 103988.500000 8
212.100000 28360.500000 2
213.127834 261997.000000 19
214.100002 21608.000000 2
214.542860 18907.000000 1
214.862497 21608.000000 2
215.122731 29711.000000 2
220.300003 2701.000000 1
220.949997 5402.000000 1
221.199997 10804.000000 1
222.100006 2701.000000 1
222.359998 13505.000000 1
223.206173 218781.000000 16
224.000000 4051.500000 1
224.199997 1350.500000 1
225.133334 32412.000000 2
226.433329 16206.000000 1
227.193334 162060.000000 12
228.320001 13505.000000 1
228.600006 5402.000000 1
229.199997 2701.000000 1
235.100006 2701.000000 1
235.500000 1350.500000 1
235.800003 1350.500000 1
236.100006 2701.000000 1
236.600006 2701.000000 1
237.311111 24309.000000 2
237.799999 14855.500000 1
238.100006 10804.000000 1
238.369997 13505.000000 1
238.625004 5402.000000 1
239.157146 18907.000000 1
240.120001 13505.000000 1
241.331666 162060.000000 12
242.300003 2701.000000 1
242.500000 1350.500000 1
243.000000 1350.500000 1
243.399994 4051.500000 1
245.199997 1350.500000 1
251.300003 1350.500000 1
251.500000 1350.500000 1
252.100006 5402.000000 1
252.699997 2701.000000 1
253.000000 5402.000000 1
253.500000 4051.500000 1
253.899994 2701.000000 1
254.775002 5402.000000 1
255.100006 9453.500000 1
255.550003 18907.000000 1
255.899994 9453.500000 1
256.200012 6752.500000 1
256.399994 2701.000000 1
256.799988 1350.500000 1
269.399994 1350.500000 1
270.700012 1350.500000 1
271.200012 2701.000000 1
//
