MassBank Record: MSBNK-BAFG-CSL2311107420
ACCESSION: MSBNK-BAFG-CSL2311107420
RECORD_TITLE: Ethisterone; LC-ESI-QTOF; MS2; 90 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Ethisterone
CH$COMPOUND_CLASS: Pharmaceutical; Metabolite
CH$FORMULA: C21H28O2
CH$EXACT_MASS: 312.2089
CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC[C@@]4(O)C#C
CH$IUPAC: InChI=1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3/t16-,17+,18+,19+,20+,21+/m1/s1
CH$LINK: CAS
434-03-7
CH$LINK: INCHIKEY
CHNXZKVNWQUJIB-CEGNMAFCSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.662 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 313.2162
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-004i-9500000000-ebd1ffd488dcf3cfc992
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
43.0248 2.1 88
51.0284 2 84
53.0443 2 84
55.0232 2.4 101
55.0587 1.3 54
57.0386 0.4 16
65.0425 5.5 231
66.0524 0.8 33
67.0575 3.6 151
69.0377 0.7 29
69.0741 1.4 59
77.0416 23.7 999
77.0742 0.5 21
78.0476 0.6 25
79.0566 18.4 775
81.0357 0.8 33
81.0723 5.6 236
82.0436 0.4 16
83.0507 1.3 54
89.0386 0.6 25
89.0506 0.6 25
91.0552 15.1 636
93.0725 1.6 67
94.0417 1.1 46
95.0486 0.5 21
95.0849 0.7 29
97.0656 13.8 581
102.0462 1.4 59
103.055 2.3 96
105.0695 2.3 96
107.0493 1.2 50
109.0646 8.3 349
109.0897 0.5 21
115.0538 10.1 425
115.0798 0.8 33
116.0621 1.1 46
117.0706 1.2 50
119.0873 0.6 25
123.0815 1.3 54
127.0537 2.5 105
128.0619 10.3 434
129.07 3.3 139
141.0695 4.1 172
142.0777 0.6 25
152.062 2.2 92
153.0699 2.1 88
154.0765 0.6 25
155.0851 0.8 33
165.0678 1.9 80
166.0755 0.7 29
178.0759 0.7 29
189.0673 0.9 37
191.0869 0.5 21
202.0773 0.7 29
//