ACCESSION: MSBNK-UFZ-UF416501
RECORD_TITLE: 4-Androstene-3,17-dione; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4165
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: 286.1933
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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 24.312 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.1324
MS$FOCUSED_ION: PRECURSOR_M/Z 287.2006
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-052b-6910000000-b616785c86a92f46158e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0384 C6H5+ 1 77.0386 -2.17
79.0541 C6H7+ 1 79.0542 -1.65
81.0698 C6H9+ 1 81.0699 -1.54
83.049 C5H7O+ 1 83.0491 -1.8
91.0541 C7H7+ 1 91.0542 -1.21
93.0697 C7H9+ 1 93.0699 -1.74
95.0854 C7H11+ 1 95.0855 -1.36
97.0646 C6H9O+ 1 97.0648 -2.22
105.0697 C8H9+ 1 105.0699 -1.72
107.0854 C8H11+ 1 107.0855 -1.6
109.0645 C7H9O+ 1 109.0648 -2.32
117.0697 C9H9+ 1 117.0699 -1.19
119.0854 C9H11+ 1 119.0855 -1.35
121.0645 C8H9O+ 1 121.0648 -2.19
121.101 C9H13+ 1 121.1012 -1.44
123.0802 C8H11O+ 1 123.0804 -1.71
129.0697 C10H9+ 1 129.0699 -1.39
131.0853 C10H11+ 1 131.0855 -1.53
133.101 C10H13+ 1 133.1012 -1.55
135.0805 C9H11O+ 1 135.0804 0.52
135.1165 C10H15+ 1 135.1168 -2.26
137.0959 C9H13O+ 1 137.0961 -1.67
143.0853 C11H11+ 1 143.0855 -1.35
145.1009 C11H13+ 1 145.1012 -1.62
147.0799 C10H11O+ 1 147.0804 -3.36
147.1166 C11H15+ 1 147.1168 -1.66
149.0959 C10H13O+ 1 149.0961 -1.03
155.0854 C12H11+ 1 155.0855 -1.01
157.101 C12H13+ 1 157.1012 -1.08
159.0805 C11H11O+ 1 159.0804 0.16
159.1166 C12H15+ 1 159.1168 -1.15
161.0959 C11H13O+ 1 161.0961 -1.05
161.1322 C12H17+ 1 161.1325 -1.96
163.1117 C11H15O+ 1 163.1117 -0.54
169.101 C13H13+ 1 169.1012 -0.75
171.1166 C13H15+ 1 171.1168 -1.24
173.0959 C12H13O+ 1 173.0961 -0.97
173.1323 C13H17+ 1 173.1325 -1.28
175.1119 C12H15O+ 1 175.1117 1.08
177.1269 C12H17O+ 1 177.1274 -2.52
181.101 C14H13+ 1 181.1012 -1.04
183.1166 C14H15+ 1 183.1168 -1
185.1323 C14H17+ 1 185.1325 -1.12
187.1114 C13H15O+ 1 187.1117 -1.69
187.1479 C14H19+ 1 187.1481 -1
189.1269 C13H17O+ 1 189.1274 -2.86
191.1425 C13H19O+ 1 191.143 -2.81
195.1164 C15H15+ 1 195.1168 -2.13
197.1322 C15H17+ 1 197.1325 -1.22
199.1114 C14H15O+ 1 199.1117 -1.51
199.1477 C15H19+ 1 199.1481 -2.01
201.1268 C14H17O+ 1 201.1274 -2.83
209.1322 C16H17+ 1 209.1325 -1.28
211.1479 C16H19+ 1 211.1481 -1.3
213.127 C15H17O+ 1 213.1274 -1.92
213.1632 C16H21+ 1 213.1638 -2.61
217.1582 C15H21O+ 1 217.1587 -2.3
223.1481 C17H19+ 1 223.1481 -0.05
225.1636 C17H21+ 1 225.1638 -0.76
227.1431 C16H19O+ 1 227.143 0.4
227.1794 C17H23+ 1 227.1794 -0.18
229.1583 C16H21O+ 1 229.1587 -1.77
241.159 C17H21O+ 1 241.1587 1.13
241.195 C18H25+ 1 241.1951 -0.29
251.1795 C19H23+ 1 251.1794 0.19
269.1896 C19H25O+ 1 269.19 -1.3
287.2003 C19H27O2+ 1 287.2006 -0.95
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
77.0384 7638.5 2
79.0541 83713.4 31
81.0698 70080.1 26
83.049 80869.3 30
91.0541 26442 9
93.0697 53218.4 19
95.0854 49848.1 18
97.0646 2660162 999
105.0697 62116.3 23
107.0854 51322.1 19
109.0645 2264332 850
117.0697 17083.8 6
119.0854 80781.7 30
121.0645 16257.2 6
121.101 51256.2 19
123.0802 402143.8 151
129.0697 10384.8 3
131.0853 49611.3 18
133.101 96758.7 36
135.0805 10832.7 4
135.1165 24125 9
137.0959 15747.7 5
143.0853 44188.1 16
145.1009 125730.4 47
147.0799 8196.5 3
147.1166 58784.6 22
149.0959 15912.3 5
155.0854 13265.9 4
157.101 38542.5 14
159.0805 6494.1 2
159.1166 100204.3 37
161.0959 16504.7 6
161.1322 23194.5 8
163.1117 23199 8
169.101 34683.4 13
171.1166 54792.4 20
173.0959 6799.6 2
173.1323 110817.3 41
175.1119 12667.2 4
177.1269 16679.1 6
181.101 10198.5 3
183.1166 33775.3 12
185.1323 80458.3 30
187.1114 3931.7 1
187.1479 35245 13
189.1269 8456.7 3
191.1425 5820.8 2
195.1164 26932 10
197.1322 9638.1 3
199.1114 4584.2 1
199.1477 29125.4 10
201.1268 9269.4 3
209.1322 28907 10
211.1479 86797.4 32
213.127 15245.5 5
213.1632 6770.1 2
217.1582 8663.2 3
223.1481 8627.2 3
225.1636 25628.4 9
227.1431 18744.5 7
227.1794 37392.8 14
229.1583 54239.5 20
241.159 4745.4 1
241.195 12436.2 4
251.1795 46147.8 17
269.1896 64996.2 24
287.2003 114481.3 42
//
