ACCESSION: MSBNK-BAFG-CSL23111016333
RECORD_TITLE: Medroxyprogesterone; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0v0c-9300000000-6c140bd06904c61f38d6
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  35.9998 0.4 30
  37.0076 1.7 131
  38.0032 0.5 38
  38.0153 1.7 131
  39.0232 8.8 681
  41.0387 2.4 185
  43.0181 4.4 340
  49.0075 0.9 69
  50.0151 4.7 363
  51.0231 12.1 937
  53.0386 1.5 116
  55.0175 1.1 85
  55.0539 0.6 46
  62.0154 1.1 85
  63.0229 2.5 193
  65.0385 5.6 433
  66.0456 0.4 30
  67.055 0.9 69
  74.0144 1 77
  77.0389 12.9 999
  78.0466 1.5 116
  79.0545 2.2 170
  89.0384 2.3 178
  91.0539 4.1 317
  102.0476 1.8 139
  103.0548 1 77
  105.0706 0.4 30
  107.0493 0.7 54
  115.0547 5.2 402
  126.0461 1 77
  127.055 1.8 139
  128.0618 3.2 247
  129.0693 0.5 38
  139.0546 1.4 108
  141.0712 0.6 46
  150.0467 0.4 30
  151.0549 1.3 100
  152.0627 2.1 162
  153.0706 0.7 54
  155.0613 0.4 30
  163.0547 1.3 100
  164.0611 0.8 61
  165.0706 1.4 108
//