ACCESSION: MSBNK-Athens_Univ-AU280304
RECORD_TITLE: 4-Androstene-3,17-dione; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 9.392 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$FOCUSED_ION: BASE_PEAK 299.2001
MS$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: splash10-00e9-0900000000-1854bf6550bc4d11ab65
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
109.0635 C7H9O+ 1 109.0648 -11.76
115.0534 C9H7+ 1 115.0542 -6.89
117.0688 C9H9+ 1 117.0699 -9.26
119.0846 C9H11+ 1 119.0855 -7.81
121.0637 C8H9O+ 1 121.0648 -8.63
121.1009 C9H13+ 1 121.1012 -2.13
123.0795 C8H11O+ 1 123.0804 -7.82
124.0827 C7[13]CH11O+ 1 124.0843 -13.41
128.061 C10H8+ 1 128.0621 -8.09
129.0678 C10H9+ 1 129.0699 -16.11
130.075 C10H10+ 1 130.0777 -20.44
131.0837 C10H11+ 1 131.0855 -14.16
132.0883 C9[13]CH11+ 1 132.0894 -8.53
133.1005 C10H13+ 1 133.1012 -5.36
134.1035 C9[13]CH13+ 1 134.1051 -11.45
135.0779 C9H11O+ 1 135.0804 -18.64
135.1146 C10H15+ 1 135.1168 -16.73
137.0951 C9H13O+ 1 137.0961 -7.42
141.0677 C11H9+ 1 141.0699 -15.37
142.0763 C11H10+ 1 142.0777 -9.68
143.0845 C11H11+ 1 143.0855 -7.38
144.0919 C11H12+ 1 144.0934 -10.09
145.1 C11H13+ 1 145.1012 -8.14
146.1036 C10[13]CH13+ 1 146.1051 -10.47
147.0792 C10H11O+ 1 147.0804 -8.13
147.1146 C11H15+ 1 147.1168 -15.12
149.0941 C10H13O+ 1 149.0961 -13.54
153.0681 C12H9+ 1 153.0699 -11.61
154.0759 C12H10+ 1 154.0777 -11.74
155.0826 C12H11+ 1 155.0855 -18.83
156.0913 C12H12+ 1 156.0934 -13.46
157.0996 C12H13+ 1 157.1012 -9.9
158.1064 C12H14+ 1 158.109 -16.4
159.0789 C11H11O+ 1 159.0804 -9.78
159.1154 C12H15+ 1 159.1168 -8.8
160.1213 C12H16+ 1 160.1247 -21.24
161.0945 C11H13O+ 1 161.0961 -9.93
161.1309 C12H17+ 1 161.1325 -9.8
163.1108 C11H15O+ 1 163.1117 -5.73
165.0694 C13H9+ 1 165.0699 -3.03
167.0835 C13H11+ 1 167.0855 -12.09
168.0912 C13H12+ 1 168.0934 -13.06
169.0992 C13H13+ 1 169.1012 -11.52
170.1054 C13H14+ 1 170.109 -21.41
171.1153 C13H15+ 1 171.1168 -9.21
172.1221 C12[13]CH15+ 1 172.1207 7.96
173.1304 C13H17+ 1 173.1325 -11.94
174.1364 C12[13]CH17+ 1 174.1364 -0.08
175.109 C12H15O+ 1 175.1117 -15.37
180.0927 C14H12+ 1 180.0934 -3.63
181.1003 C14H13+ 1 181.1012 -4.69
182.1089 C14H14+ 1 182.109 -0.48
183.1158 C14H15+ 1 183.1168 -5.35
184.1198 C13[13]CH15+ 1 184.1207 -5.19
185.1307 C14H17+ 1 185.1325 -9.58
186.1351 C13[13]CH17+ 1 186.1364 -7.12
187.1104 C13H15O+ 1 187.1117 -6.97
187.1465 C14H19+ 1 187.1481 -8.51
195.1137 C15H15+ 1 195.1168 -15.95
196.1225 C15H16+ 1 196.1247 -11.19
197.1314 C15H17+ 1 197.1325 -5.33
199.1466 C15H19+ 1 199.1481 -7.63
207.1153 C16H15+ 1 207.1168 -7.46
209.1313 C16H17+ 1 209.1325 -5.4
211.1454 C16H19+ 1 211.1481 -12.9
212.1515 C15[13]CH19+ 1 212.152 -2.73
213.1248 C15H17O+ 1 213.1274 -11.93
225.1631 C17H21+ 1 225.1638 -3.22
227.1775 C17H23+ 1 227.1794 -8.42
229.1591 C16H21O+ 1 229.1587 1.84
269.1924 C19H25O+ 1 269.19 9.02
287.1993 C19H27O2+ 1 287.2006 -4.52
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
109.0635 328 39
115.0534 844 102
117.0688 1060 129
119.0846 1832 223
121.0637 620 75
121.1009 864 105
123.0795 8204 999
124.0827 668 81
128.061 1168 142
129.0678 1752 213
130.075 1152 140
131.0837 4348 529
132.0883 708 86
133.1005 3336 406
134.1035 484 58
135.0779 584 71
135.1146 820 99
137.0951 644 78
141.0677 792 96
142.0763 1080 131
143.0845 2452 298
144.0919 1036 126
145.1 5052 615
146.1036 880 107
147.0792 352 42
147.1146 1252 152
149.0941 796 96
153.0681 340 41
154.0759 684 83
155.0826 1200 146
156.0913 880 107
157.0996 2512 305
158.1064 784 95
159.0789 500 60
159.1154 2912 354
160.1213 808 98
161.0945 476 57
161.1309 704 85
163.1108 900 109
165.0694 392 47
167.0835 1004 122
168.0912 608 74
169.0992 2324 282
170.1054 764 93
171.1153 2092 254
172.1221 416 50
173.1304 2980 362
174.1364 604 73
175.109 364 44
180.0927 476 57
181.1003 1044 127
182.1089 532 64
183.1158 1864 226
184.1198 472 57
185.1307 2100 255
186.1351 488 59
187.1104 316 38
187.1465 1320 160
195.1137 988 120
196.1225 772 94
197.1314 520 63
199.1466 708 86
207.1153 324 39
209.1313 716 87
211.1454 1600 194
212.1515 404 49
213.1248 380 46
225.1631 520 63
227.1775 440 53
229.1591 724 88
269.1924 432 52
287.1993 444 54
//
