ACCESSION: MSBNK-Athens_Univ-AU280303
RECORD_TITLE: 4-Androstene-3,17-dione; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2803
CH$NAME: 4-Androstene-3,17-dione
CH$NAME: Androstenedione
CH$NAME: (8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H26O2
CH$EXACT_MASS: 286.1932801
CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O
CH$IUPAC: InChI=1S/C19H26O2/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/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
CH$LINK: CAS
63-05-8
CH$LINK: CHEBI
16422
CH$LINK: KEGG
C00280
CH$LINK: LIPIDMAPS
LMST02020007
CH$LINK: PUBCHEM
CID:6128
CH$LINK: INCHIKEY
AEMFNILZOJDQLW-QAGGRKNESA-N
CH$LINK: CHEMSPIDER
5898
CH$LINK: COMPTOX
DTXSID8024523
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.393 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 299.2009
MS$FOCUSED_ION: PRECURSOR_M/Z 287.2006
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-00ei-0940000000-8704a3557b3dd6057e62
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
109.065 C7H9O+ 1 109.0648 2.08
115.0546 C9H7+ 1 115.0542 2.83
117.0694 C9H9+ 1 117.0699 -3.71
119.0849 C9H11+ 1 119.0855 -5.38
121.0633 C8H9O+ 1 121.0648 -12.2
121.1004 C9H13+ 1 121.1012 -6.42
123.0795 C8H11O+ 1 123.0804 -7.31
124.0841 C7[13]CH11O+ 1 124.0843 -2.35
125.0944 C8H13O+ 1 125.0961 -13.8
128.06 C10H8+ 1 128.0621 -15.86
129.0683 C10H9+ 1 129.0699 -12.05
130.0774 C10H10+ 1 130.0777 -2.66
131.084 C10H11+ 1 131.0855 -11.76
132.0888 C9[13]CH11+ 1 132.0894 -4.46
133.1001 C10H13+ 1 133.1012 -8.3
134.1042 C9[13]CH13+ 1 134.1051 -6.29
135.0798 C9H11O+ 1 135.0804 -4.49
135.1167 C10H15+ 1 135.1168 -1.16
137.096 C9H13O+ 1 137.0961 -0.63
141.0677 C11H9+ 1 141.0699 -15.17
143.0843 C11H11+ 1 143.0855 -8.6
144.0914 C10[13]CH11+ 1 144.0894 13.59
145.1 C11H13+ 1 145.1012 -7.87
146.1045 C10[13]CH13+ 1 146.1051 -4.3
147.0808 C10H11O+ 1 147.0804 2.29
147.1168 C11H15+ 1 147.1168 -0.24
149.0949 C10H13O+ 1 149.0961 -8.24
149.1304 C11H17+ 1 149.1325 -14.02
155.0844 C12H11+ 1 155.0855 -7.12
157.0999 C12H13+ 1 157.1012 -8.36
158.1073 C11[13]CH13+ 1 158.1051 14.3
159.08 C11H11O+ 1 159.0804 -2.64
159.1161 C12H15+ 1 159.1168 -4.55
160.1195 C11[13]CH15+ 1 160.1207 -7.61
161.096 C11H13O+ 1 161.0961 -0.39
161.1314 C12H17+ 1 161.1325 -6.76
163.1111 C11H15O+ 1 163.1117 -3.98
167.0862 C13H11+ 1 167.0855 4
169.1003 C13H13+ 1 169.1012 -4.94
170.106 C12[13]CH13+ 1 170.1051 5.26
171.1159 C13H15+ 1 171.1168 -5.21
172.1193 C12[13]CH15+ 1 172.1207 -8.56
173.0942 C12H13O+ 1 173.0961 -10.68
173.131 C13H17+ 1 173.1325 -8.58
174.1336 C12[13]CH17+ 1 174.1364 -16
175.1109 C12H15O+ 1 175.1117 -4.87
175.146 C13H19+ 1 175.1481 -11.91
177.1273 C12H17O+ 1 177.1274 -0.57
179.1411 C12H19O+ 1 179.143 -10.77
181.0994 C14H13+ 1 181.1012 -9.8
182.1054 C14H14+ 1 182.109 -19.95
183.116 C14H15+ 1 183.1168 -4.43
184.1198 C13[13]CH15+ 1 184.1207 -5.2
185.1318 C14H17+ 1 185.1325 -3.59
186.1345 C13[13]CH17+ 1 186.1364 -9.93
187.1111 C13H15O+ 1 187.1117 -3.34
187.1477 C14H19+ 1 187.1481 -2.09
189.1244 C13H17O+ 1 189.1274 -16.05
191.1442 C13H19O+ 1 191.143 5.96
195.1154 C15H15+ 1 195.1168 -7.36
196.1236 C15H16+ 1 196.1247 -5.21
197.1326 C15H17+ 1 197.1325 0.78
199.1111 C14H15O+ 1 199.1117 -3.18
199.1474 C15H19+ 1 199.1481 -3.77
200.1524 C14[13]CH19+ 1 200.152 2.05
201.1271 C14H17O+ 1 201.1274 -1.34
201.1621 C15H21+ 1 201.1638 -8.15
203.1443 C14H19O+ 1 203.143 6.05
205.1602 C14H21O+ 1 205.1587 7.45
209.1318 C16H17+ 1 209.1325 -3.11
210.1375 C15[13]CH17+ 1 210.1364 5.22
211.1471 C16H19+ 1 211.1481 -4.91
212.1516 C15[13]CH19+ 1 212.152 -2.15
213.129 C15H17O+ 1 213.1274 7.62
213.1636 C16H21+ 1 213.1638 -0.87
214.1308 C15H18O+ 1 214.1352 -20.52
217.1588 C15H21O+ 1 217.1587 0.45
223.1474 C17H19+ 1 223.1481 -3.06
225.1639 C17H21+ 1 225.1638 0.53
226.166 C16[13]CH21+ 1 226.1677 -7.21
227.1443 C16H19O+ 1 227.143 5.74
227.179 C17H23+ 1 227.1794 -1.92
229.158 C16H21O+ 1 229.1587 -2.98
230.1633 C15[13]CH21O+ 1 230.1626 3.02
241.1953 C18H25+ 1 241.1951 0.87
243.1755 C17H23O+ 1 243.1743 4.86
245.1911 C17H25O+ 1 245.19 4.64
251.1774 C19H23+ 1 251.1794 -8.08
252.1803 C18[13]CH23+ 1 252.1833 -12.06
269.1899 C19H25O+ 1 269.19 -0.38
270.1938 C18[13]CH25O+ 1 270.1939 -0.38
287.1998 C19H27O2+ 1 287.2006 -2.6
288.2045 C18[13]CH27O2+ 1 288.2045 0.21
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
109.065 1124 110
115.0546 304 29
117.0694 812 79
119.0849 2436 238
121.0633 632 61
121.1004 1096 107
123.0795 9456 925
124.0841 724 70
125.0944 448 43
128.06 736 72
129.0683 832 81
130.0774 368 36
131.084 4256 416
132.0888 424 41
133.1001 5644 552
134.1042 724 70
135.0798 472 46
135.1167 1024 100
137.096 840 82
141.0677 644 63
143.0843 2316 226
144.0914 492 48
145.1 6796 665
146.1045 816 79
147.0808 464 45
147.1168 2484 243
149.0949 932 91
149.1304 1168 114
155.0844 1352 132
157.0999 2476 242
158.1073 392 38
159.08 564 55
159.1161 4724 462
160.1195 524 51
161.096 604 59
161.1314 2608 255
163.1111 868 84
167.0862 416 40
169.1003 1980 193
170.106 364 35
171.1159 3420 334
172.1193 396 38
173.0942 608 59
173.131 7788 762
174.1336 1296 126
175.1109 1100 107
175.146 532 52
177.1273 1044 102
179.1411 312 30
181.0994 1108 108
182.1054 512 50
183.116 2780 272
184.1198 588 57
185.1318 4416 432
186.1345 800 78
187.1111 448 43
187.1477 2180 213
189.1244 612 59
191.1442 1444 141
195.1154 1664 162
196.1236 772 75
197.1326 456 44
199.1111 392 38
199.1474 1784 174
200.1524 408 39
201.1271 624 61
201.1621 376 36
203.1443 448 43
205.1602 304 29
209.1318 2112 206
210.1375 324 31
211.1471 6032 590
212.1516 1248 122
213.129 612 59
213.1636 552 54
214.1308 448 43
217.1588 836 81
223.1474 728 71
225.1639 1404 137
226.166 348 34
227.1443 664 65
227.179 1572 153
229.158 3400 332
230.1633 684 66
241.1953 612 59
243.1755 324 31
245.1911 456 44
251.1774 2856 279
252.1803 536 52
269.1899 4956 485
270.1938 1120 109
287.1998 10204 999
288.2045 1948 190
//
