MassBank Record: MSBNK-BAFG-CSL2311107421
ACCESSION: MSBNK-BAFG-CSL2311107421
RECORD_TITLE: Ethisterone; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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-9600000000-23e0e2f5353f745ed1f3
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
43.0262 1.8 153
53.0447 1.6 136
55.0225 1.4 119
55.0581 0.6 51
65.0435 3.3 281
66.0504 0.7 59
67.0582 1.5 128
77.041 11.7 999
79.0556 4.3 367
81.0365 0.5 42
81.0703 0.9 76
83.049 0.5 42
89.0398 1.7 145
91.0548 4.6 392
91.0706 0.8 68
97.0654 2.1 179
102.0463 1.8 153
103.0549 0.9 76
105.0704 0.5 42
107.0508 1 85
109.0646 0.9 76
115.0535 7.7 657
126.049 0.7 59
127.0536 2.1 179
128.0614 5.6 478
139.0534 1 85
141.0694 1.4 119
151.0531 0.9 76
152.0611 1.8 153
153.0696 0.5 42
163.0571 0.6 51
165.0696 1.1 93
178.0748 0.5 42
//