ACCESSION: MSBNK-UFZ-WANA221825AF82PH
RECORD_TITLE: Medroxyprogesterone; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Medroxyprogesterone
CH$NAME: (6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₃₂O₃
CH$EXACT_MASS: 344.235144884
CH$SMILES: [H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C
CH$IUPAC: InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17-,18-,20+,21-,22-/m0/s1
CH$LINK: CAS 520-85-4
CH$LINK: CHEBI 6715
CH$LINK: KEGG D08166
CH$LINK: LIPIDMAPS LMST02030176
CH$LINK: PUBCHEM CID:10631
CH$LINK: INCHIKEY FRQMUZJSZHZSGN-HBNHAYAOSA-N
CH$LINK: CHEMSPIDER 10185
CH$LINK: COMPTOX DTXSID0036508

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.134 min

MS$FOCUSED_ION: BASE_PEAK 345.2422
MS$FOCUSED_ION: PRECURSOR_M/Z 345.2424
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 16404513
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2

PK$SPLASH: splash10-00dj-7900000000-5c0df09ad20f0e98bdca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0541 C5H7+ 1 67.0542 -1.68
  69.0334 C4H5O+ 1 69.0335 -1.4
  69.0698 C5H9+ 1 69.0699 -1.41
  77.0385 C6H5+ 1 77.0386 -0.91
  79.0542 C6H7+ 1 79.0542 0.03
  81.0699 C6H9+ 1 81.0699 0.25
  83.0491 C5H7O+ 1 83.0491 0
  87.0442 C4H7O2+ 1 87.0441 1.5
  91.0542 C7H7+ 1 91.0542 0.19
  93.0699 C7H9+ 1 93.0699 0.49
  95.0492 C6H7O+ 1 95.0491 0.15
  95.0856 C7H11+ 1 95.0855 0.62
  97.0648 C6H9O+ 1 97.0648 0.53
  105.0699 C8H9+ 1 105.0699 0.36
  107.0493 C7H7O+ 1 107.0491 1.42
  107.0856 C8H11+ 1 107.0855 0.49
  108.0571 C7H8O+ 1 108.057 1.41
  109.0648 C7H9O+ 1 109.0648 0.34
  109.1011 C8H13+ 1 109.1012 -0.51
  111.0804 C7H11O+ 1 111.0804 0.06
  117.07 C9H9+ 1 117.0699 0.65
  119.0856 C9H11+ 1 119.0855 0.31
  121.065 C8H9O+ 1 121.0648 1.89
  121.1012 C9H13+ 1 121.1012 0.43
  123.0805 C8H11O+ 1 123.0804 0.18
  128.062 C10H8+ 1 128.0621 -0.68
  129.0698 C10H9+ 1 129.0699 -0.68
  130.0777 C10H10+ 1 130.0777 -0.2
  131.0855 C10H11+ 1 131.0855 -0.08
  133.1012 C10H13+ 1 133.1012 0.39
  135.0807 C9H11O+ 1 135.0804 1.58
  137.0961 C9H13O+ 1 137.0961 0.22
  142.0775 C11H10+ 1 142.0777 -1.18
  143.0856 C11H11+ 1 143.0855 0.74
  145.1013 C11H13+ 1 145.1012 0.51
  147.0804 C10H11O+ 1 147.0804 -0.16
  147.1169 C11H15+ 1 147.1168 0.3
  149.096 C10H13O+ 1 149.0961 -0.37
  155.0859 C12H11+ 1 155.0855 2.09
  156.0933 C12H12+ 1 156.0934 -0.57
  157.1015 C12H13+ 1 157.1012 2.24
  159.0806 C11H11O+ 1 159.0804 0.91
  159.1167 C12H15+ 1 159.1168 -0.96
  161.0965 C11H13O+ 1 161.0961 2.61
  161.1326 C12H17+ 1 161.1325 1.04
  169.1015 C13H13+ 1 169.1012 1.83
  171.1166 C13H15+ 1 171.1168 -1.57
  173.0955 C12H13O+ 1 173.0961 -3.7
  173.1325 C13H17+ 1 173.1325 0.39
  181.1019 C14H13+ 1 181.1012 3.91
  183.1165 C14H15+ 1 183.1168 -1.87
  185.1327 C14H17+ 1 185.1325 1.38
  195.1161 C15H15+ 1 195.1168 -3.89
  197.1325 C15H17+ 1 197.1325 0.34
  199.1117 C14H15O+ 1 199.1117 -0.14
  213.1269 C15H17O+ 1 213.1274 -2.47
  214.1352 C15H18O+ 1 214.1352 -0.24
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  67.0541 30830.4 147
  69.0334 1902.2 9
  69.0698 8329.3 39
  77.0385 4085.1 19
  79.0542 18940.3 90
  81.0699 13588.1 64
  83.0491 16755.5 79
  87.0442 915.2 4
  91.0542 16590.8 79
  93.0699 29329.4 139
  95.0492 8961.7 42
  95.0856 42680.5 203
  97.0648 152341.4 727
  105.0699 34353.3 163
  107.0493 2123.2 10
  107.0856 10236.1 48
  108.0571 6745.1 32
  109.0648 10201 48
  109.1011 3748.5 17
  111.0804 1503.8 7
  117.07 4324.8 20
  119.0856 17689.5 84
  121.065 3029.8 14
  121.1012 3434.1 16
  123.0805 209290.6 999
  128.062 1956.2 9
  129.0698 4122.8 19
  130.0777 1637 7
  131.0855 10872.5 51
  133.1012 7734.9 36
  135.0807 1966.7 9
  137.0961 15907.9 75
  142.0775 4203.1 20
  143.0856 7037.1 33
  145.1013 8965.1 42
  147.0804 1065.5 5
  147.1169 4494 21
  149.096 1599.3 7
  155.0859 2696.6 12
  156.0933 2216.2 10
  157.1015 4459.5 21
  159.0806 1239.9 5
  159.1167 3408.8 16
  161.0965 1550.5 7
  161.1326 2555.1 12
  169.1015 2891.3 13
  171.1166 3674.5 17
  173.0955 1556.2 7
  173.1325 2027.7 9
  181.1019 1317.4 6
  183.1165 1534.3 7
  185.1327 1712.9 8
  195.1161 1934.6 9
  197.1325 1266.7 6
  199.1117 1205.1 5
  213.1269 1403.1 6
  214.1352 2737.2 13
//