ACCESSION: MSBNK-UFZ-WANA2218155BE0PH
RECORD_TITLE: Medroxyprogesterone; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2023.08.12
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 12.149 min

MS$FOCUSED_ION: BASE_PEAK 345.2423
MS$FOCUSED_ION: PRECURSOR_M/Z 345.2424
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8572144
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$SPLASH: splash10-00dj-3900000000-79230ae7231d660fdd0e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 0.26
  69.0699 C5H9+ 1 69.0699 -0.19
  79.0544 C6H7+ 1 79.0542 2.09
  81.07 C6H9+ 1 81.0699 1.14
  83.0492 C5H7O+ 1 83.0491 1.25
  93.07 C7H9+ 1 93.0699 1.65
  95.0857 C7H11+ 1 95.0855 1.67
  97.0649 C6H9O+ 1 97.0648 1.54
  105.07 C8H9+ 1 105.0699 0.88
  107.0856 C8H11+ 1 107.0855 0.85
  109.065 C7H9O+ 1 109.0648 1.68
  109.1012 C8H13+ 1 109.1012 -0.15
  111.0806 C7H11O+ 1 111.0804 1.51
  119.0857 C9H11+ 1 119.0855 1.27
  121.0645 C8H9O+ 1 121.0648 -2.27
  121.1013 C9H13+ 1 121.1012 0.68
  123.0806 C8H11O+ 1 123.0804 1.04
  131.0859 C10H11+ 1 131.0855 2.59
  133.1014 C10H13+ 1 133.1012 1.52
  135.0807 C9H11O+ 1 135.0804 1.78
  135.1171 C10H15+ 1 135.1168 1.94
  137.0962 C9H13O+ 1 137.0961 1.08
  143.0856 C11H11+ 1 143.0855 0.4
  145.1013 C11H13+ 1 145.1012 1.13
  147.1171 C11H15+ 1 147.1168 1.63
  149.0964 C10H13O+ 1 149.0961 1.86
  157.1014 C12H13+ 1 157.1012 1.35
  159.1171 C12H15+ 1 159.1168 1.8
  161.0963 C11H13O+ 1 161.0961 1.54
  161.1329 C12H17+ 1 161.1325 2.34
  163.112 C11H15O+ 1 163.1117 1.42
  163.1487 C12H19+ 1 163.1481 3.8
  169.1018 C13H13+ 1 169.1012 3.47
  171.1171 C13H15+ 1 171.1168 1.65
  173.1325 C13H17+ 1 173.1325 0.41
  175.1126 C12H15O+ 1 175.1117 4.65
  175.1484 C13H19+ 1 175.1481 1.64
  177.1276 C12H17O+ 1 177.1274 1.08
  183.1172 C14H15+ 1 183.1168 2.04
  185.1327 C14H17+ 1 185.1325 1.38
  187.112 C13H15O+ 1 187.1117 1.6
  187.1489 C14H19+ 1 187.1481 4.08
  189.1277 C13H17O+ 1 189.1274 1.6
  191.1425 C13H19O+ 1 191.143 -3.02
  197.1325 C15H17+ 1 197.1325 0.26
  199.1479 C15H19+ 1 199.1481 -1.25
  201.1641 C15H21+ 1 201.1638 1.82
  211.1485 C16H19+ 1 211.1481 1.63
  214.1352 C15H18O+ 1 214.1352 0.11
  215.1432 C15H19O+ 1 215.143 0.69
  225.1629 C17H21+ 1 225.1638 -3.97
  227.18 C17H23+ 1 227.1794 2.53
  229.1586 C16H21O+ 1 229.1587 -0.57
  251.1789 C19H23+ 1 251.1794 -2.04
  257.1536 C17H21O2+ 1 257.1536 -0.16
  267.211 C20H27+ 1 267.2107 1.1
  269.1904 C19H25O+ 1 269.19 1.36
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  67.0542 3185.5 12
  69.0699 1421.7 5
  79.0544 2561.3 10
  81.07 3366.3 13
  83.0492 8195.2 32
  93.07 5627.5 22
  95.0857 8892 35
  97.0649 140200.4 553
  105.07 4993 19
  107.0856 6902.1 27
  109.065 4864.5 19
  109.1012 4341 17
  111.0806 2648.5 10
  119.0857 7984.6 31
  121.0645 1136.1 4
  121.1013 4647 18
  123.0806 253078.8 999
  131.0859 3428.3 13
  133.1014 7310.1 28
  135.0807 3072.3 12
  135.1171 2464.1 9
  137.0962 21854.2 86
  143.0856 2449.1 9
  145.1013 8082.8 31
  147.1171 7809.6 30
  149.0964 2013.1 7
  157.1014 4734.2 18
  159.1171 6650.6 26
  161.0963 2554.6 10
  161.1329 6010.6 23
  163.112 2418.7 9
  163.1487 1099.6 4
  169.1018 2667.7 10
  171.1171 5194 20
  173.1325 7149.4 28
  175.1126 1537.3 6
  175.1484 6423.5 25
  177.1276 2313.4 9
  183.1172 1242.5 4
  185.1327 3231.1 12
  187.112 1813 7
  187.1489 2155.7 8
  189.1277 3516 13
  191.1425 2251.3 8
  197.1325 2647.2 10
  199.1479 3631.3 14
  201.1641 982.6 3
  211.1485 2733 10
  214.1352 3565.1 14
  215.1432 3429.6 13
  225.1629 1745.3 6
  227.18 1919.8 7
  229.1586 1937.5 7
  251.1789 1264.9 4
  257.1536 3495.9 13
  267.211 2888.9 11
  269.1904 1977.4 7
//