ACCESSION: MSBNK-UFZ-WANA0502155BE0PH
RECORD_TITLE: 4-Androstene-3,17-dione; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-052b-8900000000-8a0dfcac9503ef79b694
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0543 C6H7+ 1 79.0542 1.52
81.07 C6H9+ 1 81.0699 1.8
83.0493 C5H7O+ 1 83.0491 1.89
93.0701 C7H9+ 1 93.0699 2.31
95.0857 C7H11+ 1 95.0855 2.23
97.065 C6H9O+ 1 97.0648 2.64
105.0702 C8H9+ 1 105.0699 2.62
107.0859 C8H11+ 1 107.0855 3.42
109.065 C7H9O+ 1 109.0648 2.31
117.0702 C9H9+ 1 117.0699 2.72
119.0859 C9H11+ 1 119.0855 2.81
121.1015 C9H13+ 1 121.1012 2.82
123.0807 C8H11O+ 1 123.0804 2.47
131.0858 C10H11+ 1 131.0855 1.89
133.1016 C10H13+ 1 133.1012 2.89
135.0805 C9H11O+ 1 135.0804 0.09
135.1172 C10H15+ 1 135.1168 2.73
143.0858 C11H11+ 1 143.0855 2
145.1014 C11H13+ 1 145.1012 1.55
147.08 C10H11O+ 1 147.0804 -3.09
147.1171 C11H15+ 1 147.1168 1.52
149.1325 C11H17+ 1 149.1325 0.47
157.1011 C12H13+ 1 157.1012 -0.2
159.1173 C12H15+ 1 159.1168 3.24
169.1017 C13H13+ 1 169.1012 3.11
171.1175 C13H15+ 1 171.1168 4.06
173.1328 C13H17+ 1 173.1325 1.82
183.1173 C14H15+ 1 183.1168 2.54
185.133 C14H17+ 1 185.1325 2.95
187.1483 C14H19+ 1 187.1481 0.74
195.1174 C15H15+ 1 195.1168 2.82
211.1485 C16H19+ 1 211.1481 1.85
229.1598 C16H21O+ 1 229.1587 4.82
251.1792 C19H23+ 1 251.1794 -0.89
269.1907 C19H25O+ 1 269.19 2.61
287.2009 C19H27O2+ 1 287.2006 1.08
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
79.0543 5614.4 19
81.07 6470.4 22
83.0493 8074.8 28
93.0701 5909.6 20
95.0857 3224.1 11
97.065 287578.3 999
105.0702 5866.5 20
107.0859 4155.6 14
109.065 220854 767
117.0702 1094.2 3
119.0859 4725.1 16
121.1015 3628.2 12
123.0807 29454.3 102
131.0858 4141.4 14
133.1016 9679.8 33
135.0805 1253.7 4
135.1172 1777.8 6
143.0858 3063 10
145.1014 9720.1 33
147.08 1330.8 4
147.1171 4478.6 15
149.1325 1759.3 6
157.1011 2270 7
159.1173 6534.3 22
169.1017 2756.3 9
171.1175 2867.3 9
173.1328 7493.4 26
183.1173 2081.4 7
185.133 5445 18
187.1483 2135.6 7
195.1174 1463.1 5
211.1485 4853.7 16
229.1598 2536.9 8
251.1792 1837.1 6
269.1907 2305.2 8
287.2009 2258.2 7
//
