MassBank Record: MSBNK-BAFG-CSL23111016335
ACCESSION: MSBNK-BAFG-CSL23111016335
RECORD_TITLE: Medroxyprogesterone; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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: splash10-00di-3910000000-c466c7574cc71c3c838d
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
43.0181 8 24
67.0543 10.1 31
77.0386 4.9 15
79.054 7 21
81.0699 4.6 14
83.0491 7.5 23
91.0541 6.1 18
93.0701 10.9 33
95.0491 3.2 9
95.0857 14.4 44
97.0652 124.4 386
105.0699 12.6 39
107.0855 8 24
109.0645 4.3 13
109.1019 3.6 11
119.0859 11.8 36
121.1011 5.4 16
123.0812 321.4 999
131.0853 5.8 18
133.1013 8.8 27
137.0964 20.8 64
143.0852 5.3 16
145.1011 11.7 36
147.1169 6.4 19
157.1009 6.7 20
159.1174 8.1 25
161.1324 6.8 21
163.1117 4.3 13
169.1007 4.2 13
171.1168 7.9 24
173.1331 11.7 36
175.1116 3.4 10
175.1483 6.5 20
177.1275 5.7 17
183.1165 3.3 10
185.1329 5.7 17
187.1484 5.5 17
189.128 4.9 15
191.1425 4 12
197.1322 6.5 20
199.1484 6.1 18
203.1426 4 12
211.1491 4.6 14
214.1354 7.1 22
215.1435 6.5 20
225.1643 4.1 12
227.1804 5 15
239.1442 4 12
251.1799 4.9 15
257.154 7.7 23
267.2112 11.4 35
269.1918 3.5 10
275.1661 6.3 19
284.2139 3.3 10
285.2221 7.6 23
309.2233 7.4 23
327.2326 10 31
345.2436 32.9 102
//