ACCESSION: MSBNK-BAFG-CSL23111016330
RECORD_TITLE: Medroxyprogesterone; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-056u-9600000000-68e87ea412092ad410ac
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  37.0076 0.4 13
  38.0153 0.5 16
  39.023 3.5 116
  41.0388 6.5 215
  43.018 14.2 471
  43.0544 0.5 16
  45.0335 0.8 26
  50.0146 1.2 39
  51.0231 3.4 112
  53.0382 3 99
  55.0178 5.2 172
  55.0541 10.9 361
  57.0333 0.9 29
  65.0388 5 165
  66.046 0.6 19
  67.0542 19.6 650
  69.0336 1.1 36
  69.0698 3.1 102
  77.0388 30.1 999
  78.0463 0.7 23
  79.0538 18 597
  80.0615 1.1 36
  81.0336 1.4 46
  81.0696 3.6 119
  82.0403 0.9 29
  83.0491 4.1 136
  91.0542 24.9 826
  93.0694 7.8 258
  94.0401 1.2 39
  95.0483 3.5 116
  95.085 6.6 219
  97.0646 14.7 487
  103.0538 4.6 152
  104.0623 0.5 16
  105.0455 1.1 36
  105.0697 13.7 454
  107.0491 4 132
  107.085 1.1 36
  108.0567 3.6 119
  109.0645 1.2 39
  111.0782 0.4 13
  115.0536 6.5 215
  116.0616 1.9 63
  117.0691 4.8 159
  119.0853 4 132
  121.0648 1.1 36
  123.0804 15 497
  127.0533 1.9 63
  128.0618 7.8 258
  129.0697 6.6 219
  130.0772 1.9 63
  131.0479 0.5 16
  131.0847 3.9 129
  133.1016 0.9 29
  135.0777 0.4 13
  137.0964 0.9 29
  141.0697 6.6 219
  142.0772 3.8 126
  143.0844 2.1 69
  144.0926 0.9 29
  145.1014 1.3 43
  147.0822 0.6 19
  147.117 0.5 16
  152.0615 1.4 46
  153.0679 3.1 102
  154.0777 1.3 43
  155.0604 0.4 13
  155.0848 3.5 116
  156.0914 1.6 53
  157.1014 1.2 39
  159.0795 0.6 19
  159.1136 0.7 23
  165.0694 2.8 92
  166.0779 1.4 46
  167.0855 2.5 82
  168.0931 0.7 23
  169.1009 1.2 39
  173.0942 0.6 19
  178.0775 1.4 46
  179.0847 1.5 49
  180.0923 0.6 19
  181.1008 1.3 43
  183.1157 0.6 19
  192.0937 0.6 19
  193.1019 0.7 23
  195.1174 0.8 26
  213.1272 0.6 19
//