ACCESSION: MSBNK-UFZ-WANA050211C9CFPH
RECORD_TITLE: 4-Androstene-3,17-dione; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
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: 286.193280072
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$LINK: KEGG
D00051
CH$LINK: LIPIDMAPS
LMST02020007
CH$LINK: PUBCHEM
CID:6128
CH$LINK: INCHIKEY
AEMFNILZOJDQLW-QAGGRKNESA-N
CH$LINK: CHEMSPIDER
5898
CH$LINK: COMPTOX
DTXSID8024523
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.080 min
MS$FOCUSED_ION: BASE_PEAK 287.2007
MS$FOCUSED_ION: PRECURSOR_M/Z 287.2006
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10230983
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-052k-9760000000-c44864ee92e97541e3d9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.054 C6H7+ 1 79.0542 -2.83
81.0696 C6H9+ 1 81.0699 -3.28
83.049 C5H7O+ 1 83.0491 -2.15
93.0698 C7H9+ 1 93.0699 -0.72
95.0851 C7H11+ 1 95.0855 -4.59
97.0646 C6H9O+ 1 97.0648 -2
105.0696 C8H9+ 1 105.0699 -2.89
107.0854 C8H11+ 1 107.0855 -1.43
109.0645 C7H9O+ 1 109.0648 -2.31
119.0852 C9H11+ 1 119.0855 -2.77
121.0644 C8H9O+ 1 121.0648 -2.84
121.1008 C9H13+ 1 121.1012 -2.85
123.0802 C8H11O+ 1 123.0804 -2.18
131.0851 C10H11+ 1 131.0855 -3.12
133.1011 C10H13+ 1 133.1012 -0.32
135.1165 C10H15+ 1 135.1168 -2.69
143.0852 C11H11+ 1 143.0855 -2.27
145.1009 C11H13+ 1 145.1012 -1.92
147.0801 C10H11O+ 1 147.0804 -2.15
147.1166 C11H15+ 1 147.1168 -1.49
149.0955 C10H13O+ 1 149.0961 -4.17
149.1318 C11H17+ 1 149.1325 -4.54
159.1165 C12H15+ 1 159.1168 -2.22
161.0957 C11H13O+ 1 161.0961 -2.44
161.1324 C12H17+ 1 161.1325 -0.41
163.1114 C11H15O+ 1 163.1117 -2.14
169.1011 C13H13+ 1 169.1012 -0.32
171.1165 C13H15+ 1 171.1168 -1.91
173.1322 C13H17+ 1 173.1325 -1.88
175.1122 C12H15O+ 1 175.1117 2.39
177.1273 C12H17O+ 1 177.1274 -0.64
185.1322 C14H17+ 1 185.1325 -1.75
187.1477 C14H19+ 1 187.1481 -2.12
189.1276 C13H17O+ 1 189.1274 1.36
191.1426 C13H19O+ 1 191.143 -2.22
195.1167 C15H15+ 1 195.1168 -0.62
199.1476 C15H19+ 1 199.1481 -2.48
203.1429 C14H19O+ 1 203.143 -0.76
205.1584 C14H21O+ 1 205.1587 -1.32
209.132 C16H17+ 1 209.1325 -2.25
211.1478 C16H19+ 1 211.1481 -1.41
213.1266 C15H17O+ 1 213.1274 -3.91
217.1579 C15H21O+ 1 217.1587 -3.79
225.1636 C17H21+ 1 225.1638 -0.92
227.1789 C17H23+ 1 227.1794 -2.18
229.1582 C16H21O+ 1 229.1587 -2.17
241.195 C18H25+ 1 241.1951 -0.17
251.179 C19H23+ 1 251.1794 -1.55
269.1895 C19H25O+ 1 269.19 -1.7
287.2 C19H27O2+ 1 287.2006 -1.79
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
79.054 2967.2 5
81.0696 3398.3 6
83.049 18166.3 34
93.0698 2245.8 4
95.0851 3116.6 5
97.0646 532340.9 999
105.0696 2172.5 4
107.0854 4072.3 7
109.0645 316025 593
119.0852 5526.6 10
121.0644 1666 3
121.1008 3763.4 7
123.0802 28874.4 54
131.0851 3931.5 7
133.1011 7628.2 14
135.1165 1662.1 3
143.0852 3105.8 5
145.1009 12109.2 22
147.0801 1379.9 2
147.1166 8480.5 15
149.0955 1738.6 3
149.1318 1525 2
159.1165 12071.6 22
161.0957 1944.4 3
161.1324 5075.4 9
163.1114 2517.1 4
169.1011 2473.3 4
171.1165 3064.9 5
173.1322 22181.6 41
175.1122 1870.7 3
177.1273 1636.3 3
185.1322 10470.7 19
187.1477 9284.5 17
189.1276 1649.1 3
191.1426 2728.8 5
195.1167 3792.2 7
199.1476 3697 6
203.1429 1954.8 3
205.1584 2600 4
209.132 5099.1 9
211.1478 19560.5 36
213.1266 1818.2 3
217.1579 4887.7 9
225.1636 2219 4
227.1789 5094.7 9
229.1582 11178.1 20
241.195 2719.2 5
251.179 16560.9 31
269.1895 40296 75
287.2 278034.2 521
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