MassBank Record: MSBNK-BAFG-CSL2311092991
ACCESSION: MSBNK-BAFG-CSL2311092991
RECORD_TITLE: 17alpha-Methyltestosterone; LC-ESI-QTOF; MS2; 140 V
DATE: 2023.11.09
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$NAME: 17alpha-Methyltestosterone
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C20H30O2
CH$EXACT_MASS: 302.2246
CH$SMILES: C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
CH$IUPAC: InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1
CH$LINK: CAS
58-18-4
CH$LINK: INCHIKEY
GCKMFJBGXUYNAG-HLXURNFRSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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 11.57 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 303.2319
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-9200000000-66e7a90243d9268df8bf
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
43.0249 1 82
43.0381 0.7 57
53.0435 1.4 115
55.0243 0.5 41
65.0433 3.5 288
67.0581 0.6 49
77.0414 12.1 999
77.08 0.4 33
78.0497 0.7 57
79.0553 1.4 115
81.035 0.5 41
89.0396 0.8 66
91.0553 2.6 214
91.068 0.4 33
102.0465 0.7 57
103.0585 1 82
107.0482 0.7 57
115.0533 2.3 189
127.0545 0.7 57
128.0613 1.8 148
141.0699 0.4 33
152.0611 0.5 41
//