ACCESSION: MSBNK-BAFG-CSL23111013508
RECORD_TITLE: Medroxyprogesterone-17-acetate; 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$NAME: Medroxyprogesterone-17-acetate
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₄H₃₄O₄
CH$EXACT_MASS: 386.2457
CH$SMILES: CC1CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C
CH$IUPAC: InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3
CH$LINK: CAS 71-58-9
CH$LINK: INCHIKEY PSGAAPLEWMOORI-UHFFFAOYSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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 13.723 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 387.253
MS$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$SPLASH: splash10-00ou-9600000000-19746dc3de49c3a014a5
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  37.0074 0.7 34
  38.0152 0.7 34
  39.0235 3.7 182
  41.0389 3.1 152
  43.018 7.1 349
  50.0157 0.8 39
  51.0237 4.7 231
  53.0391 1.4 68
  55.0183 0.9 44
  55.0542 1.6 78
  63.0247 0.5 24
  65.0387 5.9 290
  66.0472 0.6 29
  67.0541 1.7 83
  69.0328 0.5 24
  69.0704 0.4 19
  75.0217 0.4 19
  77.0392 20.3 999
  78.0476 1.4 68
  79.0547 5.3 260
  81.0329 0.6 29
  81.0706 0.5 24
  82.0428 0.5 24
  83.0487 0.6 29
  89.0392 1.7 83
  91.0547 11.5 565
  93.0688 0.5 24
  94.0414 0.6 29
  95.0858 0.5 24
  97.0643 1.9 93
  102.0452 1.6 78
  103.0552 2.6 127
  105.0704 1.3 63
  107.0503 2.1 103
  115.054 13.6 669
  116.064 1 49
  117.0699 1.1 54
  126.0461 1.1 54
  127.0538 3.7 182
  128.062 10.8 531
  129.0694 1.2 59
  139.0531 0.8 39
  141.0705 3.2 157
  151.0569 1.3 63
  152.0608 4.1 201
  153.0705 1.9 93
  163.0527 0.5 24
  164.0654 0.8 39
  165.0693 4.4 216
  176.0604 0.4 19
  178.0779 1.6 78
  189.075 0.9 44
  202.0791 0.5 24
//