MassBank Record: MSBNK-BAFG-CSL23111016342
ACCESSION: MSBNK-BAFG-CSL23111016342
RECORD_TITLE: Medroxyprogesterone; LC-ESI-QTOF; MS2; 130 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$NAME: Medroxyprogesterone
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C22H32O3
CH$EXACT_MASS: 344.2351
CH$SMILES: CC1CC2C(CCC3(C2CCC3(C(=O)C)O)C)C4(C1=CC(=O)CC4)C
CH$IUPAC: InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3
CH$LINK: CAS
520-85-4
CH$LINK: INCHIKEY
FRQMUZJSZHZSGN-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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 12.524 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 345.2424
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: splash10-00ou-9400000000-bdc612fddc640162d5ae
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
37.0074 1.3 65
38.0154 1.4 70
39.023 7.7 386
41.0386 4.3 215
43.018 6.3 316
49.0078 0.7 35
50.015 3.9 195
51.023 11.3 567
53.0385 2.4 120
55.0176 1.9 95
55.0539 1.8 90
57.0329 0.4 20
63.0233 1.2 60
65.0383 6.6 331
66.0456 0.6 30
67.0538 2 100
74.0148 0.4 20
75.0232 0.4 20
77.0385 19.9 999
78.0465 1.7 85
79.0544 4.3 215
81.0344 0.7 35
82.0407 0.6 30
89.038 1.8 90
91.054 7.6 381
94.0395 0.6 30
97.0638 0.4 20
102.0455 1.6 80
103.0532 1.4 70
105.0446 0.8 40
105.0687 0.6 30
107.0479 1.6 80
115.0542 9.9 496
116.0616 0.6 30
117.0702 0.8 40
126.0463 0.6 30
127.0533 2.2 110
128.0617 6.4 321
129.069 1 50
131.0514 0.5 25
139.0546 0.8 40
141.0697 1.7 85
151.054 1.3 65
152.0617 2.9 145
153.0687 1.4 70
155.0615 0.6 30
164.0635 0.6 30
165.0691 2.6 130
176.0627 0.6 30
178.0767 1.3 65
189.069 0.9 45
//