ACCESSION: MSBNK-BAFG-CSL23111013502
RECORD_TITLE: Medroxyprogesterone-17-acetate; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-00dj-3910000000-94cb90fb923d72cd486e
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
  41.0386 1.3 17
  43.0177 8 104
  55.0181 1 13
  55.0542 3.3 43
  65.0385 0.8 10
  67.054 10.3 134
  69.0699 2.1 27
  77.0383 6.8 89
  79.0539 9.7 127
  81.0333 1 13
  81.0692 6.6 86
  83.0491 7.2 94
  91.0543 15.4 201
  93.0696 13 170
  95.0508 1.8 23
  95.0851 12.8 167
  97.0646 46.2 604
  103.0539 2 26
  105.0697 22 288
  107.0497 1.9 24
  107.0843 6 78
  108.0571 2.4 31
  109.0646 5.1 66
  109.1012 2.5 32
  111.0808 2 26
  115.0562 1.8 23
  116.0623 0.8 10
  117.0698 5.6 73
  119.0854 16.2 212
  121.0649 2.3 30
  121.1008 2.6 34
  123.0806 76.3 999
  127.0544 0.8 10
  128.0626 3.7 48
  129.0702 6.5 85
  130.0788 2.4 31
  131.0846 11.6 151
  133.0654 1.5 19
  133.1015 9.8 128
  135.0793 1.7 22
  135.1172 1.4 18
  137.0957 9.2 120
  141.0688 3.4 44
  142.0777 4.9 64
  143.086 7.6 99
  144.0913 2.7 35
  145.101 15.1 197
  147.0806 1.1 14
  147.1166 10.9 142
  149.1319 0.8 10
  154.0783 1.9 24
  155.0863 3.5 45
  156.093 4.9 64
  157.1017 6 78
  158.1096 1.1 14
  159.0819 0.9 11
  159.1169 6.3 82
  160.1251 0.9 11
  161.0939 1.2 15
  161.1328 4.6 60
  167.0871 1.9 24
  168.0924 1.6 20
  169.1011 5.6 73
  170.1096 1.4 18
  171.0859 1.1 14
  171.1163 6.4 83
  173.0984 1 13
  173.1329 5.9 77
  175.1111 0.9 11
  175.1469 4.1 53
  177.1264 1 13
  179.0864 1.3 17
  180.0945 0.9 11
  181.1011 3.1 40
  182.1077 1.2 15
  183.1147 4.3 56
  185.1323 3.1 40
  187.1113 0.9 11
  187.1445 1 13
  189.1292 1 13
  193.1025 1.2 15
  195.1164 2.7 35
  196.1259 1.1 14
  197.1331 4.6 60
  199.1116 2.7 35
  199.1476 2.9 37
  207.1199 1 13
  209.1311 2.7 35
  210.141 1.3 17
  211.1493 3 39
  213.1286 3.1 40
  213.1659 0.9 11
  214.1357 15.9 208
  215.1432 1.4 18
  221.1295 1.1 14
  223.1482 2.8 36
  225.1624 1.6 20
  227.1839 1.1 14
  237.1574 0.8 10
  251.1784 5.8 75
  267.2127 1.1 14
  269.1929 1.4 18
//