ACCESSION: MSBNK-UFZ-WANA221805070APH
RECORD_TITLE: Medroxyprogesterone; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 12.123 min

MS$FOCUSED_ION: BASE_PEAK 345.2424
MS$FOCUSED_ION: PRECURSOR_M/Z 345.2424
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 16461854
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$SPLASH: splash10-006t-2839000000-b10595283fbc4a6b3f35
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  95.0853 C7H11+ 1 95.0855 -2.44
  97.0647 C6H9O+ 1 97.0648 -1.33
  107.085 C8H11+ 1 107.0855 -4.49
  109.1009 C8H13+ 1 109.1012 -2.8
  119.0856 C9H11+ 1 119.0855 0.21
  121.1007 C9H13+ 1 121.1012 -3.56
  123.0803 C8H11O+ 1 123.0804 -1.38
  133.1009 C10H13+ 1 133.1012 -2.27
  135.0802 C9H11O+ 1 135.0804 -1.73
  137.0958 C9H13O+ 1 137.0961 -1.83
  145.1012 C11H13+ 1 145.1012 0.09
  147.1169 C11H15+ 1 147.1168 0.58
  159.1168 C12H15+ 1 159.1168 -0.41
  161.1324 C12H17+ 1 161.1325 -0.31
  163.1118 C11H15O+ 1 163.1117 0.5
  171.1166 C13H15+ 1 171.1168 -1.2
  173.1321 C13H17+ 1 173.1325 -2.32
  175.1112 C12H15O+ 1 175.1117 -3.36
  175.1478 C13H19+ 1 175.1481 -1.93
  177.1271 C12H17O+ 1 177.1274 -1.67
  185.132 C14H17+ 1 185.1325 -2.75
  187.1117 C13H15O+ 1 187.1117 -0.04
  187.1479 C14H19+ 1 187.1481 -1.23
  189.1268 C13H17O+ 1 189.1274 -2.93
  189.1638 C14H21+ 1 189.1638 0.09
  191.1428 C13H19O+ 1 191.143 -1.05
  197.1324 C15H17+ 1 197.1325 -0.64
  199.1481 C15H19+ 1 199.1481 -0.16
  203.1427 C14H19O+ 1 203.143 -1.5
  205.1584 C14H21O+ 1 205.1587 -1.6
  213.1631 C16H21+ 1 213.1638 -3.06
  215.1433 C15H19O+ 1 215.143 1.41
  217.1583 C15H21O+ 1 217.1587 -1.9
  225.1631 C17H21+ 1 225.1638 -3.13
  227.179 C17H23+ 1 227.1794 -2.01
  231.174 C16H23O+ 1 231.1743 -1.45
  235.1702 C15H23O2+ 1 235.1693 3.95
  239.1425 C17H19O+ 1 239.143 -2.34
  239.1802 C18H23+ 1 239.1794 3.43
  241.1583 C17H21O+ 1 241.1587 -1.62
  243.1736 C17H23O+ 1 243.1743 -3.11
  245.1899 C17H25O+ 1 245.19 -0.45
  251.1788 C19H23+ 1 251.1794 -2.45
  255.1733 C18H23O+ 1 255.1743 -4.14
  257.1531 C17H21O2+ 1 257.1536 -1.93
  257.1904 C18H25O+ 1 257.19 1.48
  259.2061 C18H27O+ 1 259.2056 1.72
  267.2105 C20H27+ 1 267.2107 -0.81
  269.1897 C19H25O+ 1 269.19 -1.22
  271.2062 C19H27O+ 1 271.2056 2.18
  273.1842 C18H25O2+ 1 273.1849 -2.61
  275.1636 C17H23O3+ 1 275.1642 -2.11
  281.2253 C21H29+ 1 281.2264 -3.88
  283.2044 C20H27O+ 1 283.2056 -4.47
  284.2134 C20H28O+ 1 284.2135 -0.32
  285.2207 C20H29O+ 1 285.2213 -2.18
  291.2117 C22H27+ 1 291.2107 3.4
  299.2369 C21H31O+ 1 299.2369 0
  309.2205 C22H29O+ 1 309.2213 -2.43
  327.2312 C22H31O2+ 1 327.2319 -1.95
  345.2416 C22H33O3+ 1 345.2424 -2.3
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  95.0853 1980.9 6
  97.0647 101460.2 338
  107.085 1844.1 6
  109.1009 1396.7 4
  119.0856 1530.1 5
  121.1007 2491.6 8
  123.0803 246572.9 823
  133.1009 1933.2 6
  135.0802 1670.4 5
  137.0958 12049.8 40
  145.1012 4157.5 13
  147.1169 3461.9 11
  159.1168 2177.8 7
  161.1324 2526 8
  163.1118 4955.4 16
  171.1166 2451 8
  173.1321 5796.1 19
  175.1112 2113.8 7
  175.1478 4220.6 14
  177.1271 4619.8 15
  185.132 2731.6 9
  187.1117 1582.8 5
  187.1479 3809.1 12
  189.1268 1405.8 4
  189.1638 1243.8 4
  191.1428 3526.4 11
  197.1324 2246.7 7
  199.1481 2937 9
  203.1427 3647.1 12
  205.1584 10193.1 34
  213.1631 2501 8
  215.1433 2592.2 8
  217.1583 5143 17
  225.1631 2846 9
  227.179 3703.3 12
  231.174 3916 13
  235.1702 987.3 3
  239.1425 2058.8 6
  239.1802 1405.5 4
  241.1583 1042.3 3
  243.1736 1819.7 6
  245.1899 3618.1 12
  251.1788 2469.1 8
  255.1733 1487.7 4
  257.1531 8569.9 28
  257.1904 1699.4 5
  259.2061 1476.3 4
  267.2105 14165.9 47
  269.1897 3273.8 10
  271.2062 1107 3
  273.1842 1972.8 6
  275.1636 15694.9 52
  281.2253 1188.1 3
  283.2044 2580.1 8
  284.2134 1346.8 4
  285.2207 18255.7 60
  291.2117 2302 7
  299.2369 1308.1 4
  309.2205 18831.4 62
  327.2312 32908.1 109
  345.2416 299070.7 999
//