ACCESSION: MSBNK-Athens_Univ-AU280306
RECORD_TITLE: 4-Androstene-3,17-dione; LC-ESI-QTOF; MS2; CE: Ramp 21.1-31.7 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 21.1-31.7 eV
AC$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 9.398 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$FOCUSED_ION: BASE_PEAK 299.2004
MS$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: splash10-000i-2590000000-4a2f1e2c6cfd3f0c04bd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0173 C3H3O+ 1 55.0178 -9.2
67.0545 C5H7+ 1 67.0542 4.05
69.0694 C5H9+ 1 69.0699 -6.66
79.0541 C6H7+ 1 79.0542 -2.03
81.0691 C6H9+ 1 81.0699 -9.42
83.0488 C5H7O+ 1 83.0491 -4.48
93.0694 C7H9+ 1 93.0699 -4.7
97.0654 C6H9O+ 1 97.0648 6.62
98.0683 C5[13]CH9O+ 1 98.0687 -3.58
109.0657 C7H9O+ 1 109.0648 8.7
117.0683 C9H9+ 1 117.0699 -13.37
119.0846 C9H11+ 1 119.0855 -7.8
121.0635 C8H9O+ 1 121.0648 -11.04
121.1 C9H13+ 1 121.1012 -9.83
123.0795 C8H11O+ 1 123.0804 -7.61
124.0843 C7[13]CH11O+ 1 124.0843 -0.41
125.0947 C8H13O+ 1 125.0961 -11.36
129.0688 C10H9+ 1 129.0699 -8.54
131.0842 C10H11+ 1 131.0855 -9.93
133.0997 C10H13+ 1 133.1012 -11.35
134.1043 C9[13]CH13+ 1 134.1051 -5.95
135.0785 C9H11O+ 1 135.0804 -14.13
135.1165 C10H15+ 1 135.1168 -2.62
137.095 C9H13O+ 1 137.0961 -7.65
143.0839 C11H11+ 1 143.0855 -11.46
145.1 C11H13+ 1 145.1012 -8.12
147.079 C10H11O+ 1 147.0804 -9.54
147.1155 C11H15+ 1 147.1168 -8.7
149.0937 C10H13O+ 1 149.0961 -16.35
149.1301 C11H17+ 1 149.1325 -15.72
153.0887 C9H13O2+ 1 153.091 -15.19
155.0847 C12H11+ 1 155.0855 -5.57
157.0987 C12H13+ 1 157.1012 -15.69
159.0787 C11H11O+ 1 159.0804 -11.23
159.1156 C12H15+ 1 159.1168 -7.99
161.0938 C11H13O+ 1 161.0961 -13.99
161.131 C12H17+ 1 161.1325 -9
163.1104 C11H15O+ 1 163.1117 -8.34
169.0989 C13H13+ 1 169.1012 -13.68
171.1166 C13H15+ 1 171.1168 -1.41
173.0942 C12H13O+ 1 173.0961 -11.04
173.1313 C13H17+ 1 173.1325 -6.69
175.1101 C12H15O+ 1 175.1117 -9.47
177.1254 C12H17O+ 1 177.1274 -11.32
181.1002 C14H13+ 1 181.1012 -5.35
183.1153 C14H15+ 1 183.1168 -8.61
185.1304 C14H17+ 1 185.1325 -11.18
186.1347 C13[13]CH17+ 1 186.1364 -8.93
187.1092 C13H15O+ 1 187.1117 -13.51
187.1469 C14H19+ 1 187.1481 -6.79
189.128 C13H17O+ 1 189.1274 3.11
191.1422 C13H19O+ 1 191.143 -4.64
195.1159 C15H15+ 1 195.1168 -4.59
197.1306 C15H17+ 1 197.1325 -9.61
199.1098 C14H15O+ 1 199.1117 -9.66
199.1471 C15H19+ 1 199.1481 -5.28
201.1244 C14H17O+ 1 201.1274 -14.85
203.1434 C14H19O+ 1 203.143 1.53
205.1581 C14H21O+ 1 205.1587 -2.7
209.1315 C16H17+ 1 209.1325 -4.7
210.1371 C15[13]CH17+ 1 210.1364 3.3
211.1473 C16H19+ 1 211.1481 -4.13
212.1509 C15[13]CH19+ 1 212.152 -5.12
213.1259 C15H17O+ 1 213.1274 -7.11
213.1639 C16H21+ 1 213.1638 0.58
215.1449 C15H19O+ 1 215.143 8.58
217.1563 C15H21O+ 1 217.1587 -11.14
223.1474 C17H19+ 1 223.1481 -3.21
225.162 C17H21+ 1 225.1638 -7.79
227.1421 C16H19O+ 1 227.143 -3.94
227.1776 C17H23+ 1 227.1794 -8.04
228.1847 C17H24+ 1 228.1873 -11.35
229.1581 C16H21O+ 1 229.1587 -2.76
230.1594 C15[13]CH21O+ 1 230.1626 -13.78
241.1959 C18H25+ 1 241.1951 3.57
243.1729 C17H23O+ 1 243.1743 -5.85
245.1864 C17H25O+ 1 245.19 -14.62
251.178 C19H23+ 1 251.1794 -5.64
252.183 C18[13]CH23+ 1 252.1833 -1.5
269.1896 C19H25O+ 1 269.19 -1.51
270.1927 C18[13]CH25O+ 1 270.1939 -4.55
287.2002 C19H27O2+ 1 287.2006 -1.16
288.2037 C18[13]CH27O2+ 1 288.2045 -2.63
289.2068 C17[13]C2H27O2+ 1 289.2078 -3.64
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
55.0173 552 6
67.0545 576 6
69.0694 1180 12
79.0541 1556 16
81.0691 1376 14
83.0488 3608 39
93.0694 504 5
97.0654 27900 303
98.0683 2860 31
109.0657 12844 139
117.0683 536 5
119.0846 2220 24
121.0635 844 9
121.1 1148 12
123.0795 10208 111
124.0843 532 5
125.0947 488 5
129.0688 716 7
131.0842 2712 29
133.0997 4240 46
134.1043 512 5
135.0785 616 6
135.1165 1132 12
137.095 632 6
143.0839 1632 17
145.1 5068 55
147.079 496 5
147.1155 3468 37
149.0937 620 6
149.1301 972 10
153.0887 508 5
155.0847 460 5
157.0987 2208 24
159.0787 464 5
159.1156 3220 35
161.0938 1104 12
161.131 1936 21
163.1104 1132 12
169.0989 1836 19
171.1166 1852 20
173.0942 616 6
173.1313 6856 74
175.1101 1008 10
177.1254 1320 14
181.1002 872 9
183.1153 1536 16
185.1304 4268 46
186.1347 536 5
187.1092 684 7
187.1469 2868 31
189.128 496 5
191.1422 1096 11
195.1159 1096 11
197.1306 796 8
199.1098 764 8
199.1471 1916 20
201.1244 596 6
203.1434 584 6
205.1581 640 6
209.1315 2420 26
210.1371 624 6
211.1473 6112 66
212.1509 1428 15
213.1259 1032 11
213.1639 484 5
215.1449 540 5
217.1563 2024 22
223.1474 828 9
225.162 1660 18
227.1421 728 7
227.1776 1784 19
228.1847 552 6
229.1581 3756 40
230.1594 760 8
241.1959 916 9
243.1729 536 5
245.1864 552 6
251.178 3976 43
252.183 876 9
269.1896 9612 104
270.1927 2632 28
287.2002 91860 999
288.2037 19992 217
289.2068 1972 21
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