MassBank Record: MSBNK-BAFG-CSL23111016328
ACCESSION: MSBNK-BAFG-CSL23111016328
RECORD_TITLE: Medroxyprogesterone; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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: splash10-004l-9400000000-8761ede6e4c9a23fc15d
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
37.0074 1.1 34
38.0151 1 31
39.0231 8.5 266
41.0386 7.6 238
43.0179 12.7 397
45.0327 0.5 15
49.0073 0.5 15
50.015 2.7 84
51.0233 9.3 291
53.0387 3.5 109
55.0177 4.4 137
55.0545 6.5 203
57.034 0.8 25
63.023 0.5 15
65.0387 9.4 294
66.0462 1 31
67.0544 7.6 238
69.0335 0.7 21
69.0703 1 31
77.0385 31.9 999
78.0454 1.4 43
79.0539 10.3 322
80.0619 0.8 25
81.0341 1.3 40
81.0704 1 31
82.041 1.1 34
83.0489 1.5 46
89.0381 1 31
90.0459 0.6 18
91.054 19.2 601
93.0699 0.9 28
94.0412 1 31
95.0482 0.8 25
95.0865 0.8 25
97.0647 2.1 65
102.0469 1.3 40
103.0545 3.2 100
104.062 0.7 21
105.0445 1.7 53
105.0695 3.3 103
107.0491 3.1 97
108.057 1.1 34
115.0539 12.2 382
116.0625 1.4 43
117.0696 2.6 81
119.085 0.6 18
123.0813 0.5 15
126.0462 0.5 15
127.054 2.9 90
128.0622 11 344
129.0699 3.5 109
131.0844 0.5 15
141.0692 5.7 178
142.079 1.1 34
143.0844 0.5 15
151.0515 0.7 21
152.0621 2.7 84
153.0703 2.6 81
154.0761 0.6 18
155.0578 0.7 21
155.0853 1.2 37
165.0692 4.9 153
166.0759 0.5 15
178.0772 2 62
179.0866 0.7 21
//