ACCESSION: MSBNK-UFZ-WANA221813D9F1PH
RECORD_TITLE: Medroxyprogesterone; LC-ESI-ITFT; MS2; CE: 50%; 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 50 % (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-3910000000-fa6f033ce9b64a56b312
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0543 C5H7+ 1 67.0542 1.62
79.0542 C6H7+ 1 79.0542 -0.9
81.0699 C6H9+ 1 81.0699 0.58
83.0492 C5H7O+ 1 83.0491 0.88
93.07 C7H9+ 1 93.0699 0.92
95.0856 C7H11+ 1 95.0855 0.71
97.0649 C6H9O+ 1 97.0648 1.22
99.0805 C6H11O+ 1 99.0804 0.33
105.07 C8H9+ 1 105.0699 1.1
107.0857 C8H11+ 1 107.0855 1.28
109.065 C7H9O+ 1 109.0648 1.82
109.1012 C8H13+ 1 109.1012 0.06
111.0805 C7H11O+ 1 111.0804 0.55
119.0857 C9H11+ 1 119.0855 1.85
121.0647 C8H9O+ 1 121.0648 -0.57
121.1014 C9H13+ 1 121.1012 1.5
123.0805 C8H11O+ 1 123.0804 0.85
131.0858 C10H11+ 1 131.0855 1.89
133.1013 C10H13+ 1 133.1012 0.94
135.0806 C9H11O+ 1 135.0804 1.22
135.1168 C10H15+ 1 135.1168 0.14
137.0962 C9H13O+ 1 137.0961 0.63
143.0856 C11H11+ 1 143.0855 0.19
145.1014 C11H13+ 1 145.1012 1.23
147.117 C11H15+ 1 147.1168 1.21
149.0961 C10H13O+ 1 149.0961 0.12
149.1331 C11H17+ 1 149.1325 4.16
151.1117 C10H15O+ 1 151.1117 -0.29
157.1013 C12H13+ 1 157.1012 0.87
159.1169 C12H15+ 1 159.1168 0.75
161.0962 C11H13O+ 1 161.0961 0.97
161.1327 C12H17+ 1 161.1325 1.3
163.1118 C11H15O+ 1 163.1117 0.2
163.1477 C12H19+ 1 163.1481 -2.66
169.1012 C13H13+ 1 169.1012 0.13
171.117 C13H15+ 1 171.1168 1.12
173.1327 C13H17+ 1 173.1325 1.21
175.1122 C12H15O+ 1 175.1117 2.65
175.1483 C13H19+ 1 175.1481 1.03
177.1277 C12H17O+ 1 177.1274 1.51
177.1635 C13H21+ 1 177.1638 -1.29
183.117 C14H15+ 1 183.1168 0.87
185.1326 C14H17+ 1 185.1325 0.64
187.1123 C13H15O+ 1 187.1117 3.07
187.1482 C14H19+ 1 187.1481 0.41
189.1276 C13H17O+ 1 189.1274 1.04
189.164 C14H21+ 1 189.1638 1.4
191.1432 C13H19O+ 1 191.143 0.73
195.1171 C15H15+ 1 195.1168 1.42
197.1326 C15H17+ 1 197.1325 0.57
199.1484 C15H19+ 1 199.1481 1.51
201.1639 C15H21+ 1 201.1638 0.53
203.1431 C14H19O+ 1 203.143 0.37
203.1795 C15H23+ 1 203.1794 0.32
205.1585 C14H21O+ 1 205.1587 -0.95
211.1484 C16H19+ 1 211.1481 1.41
213.1635 C16H21+ 1 213.1638 -1.3
214.1358 C15H18O+ 1 214.1352 2.68
215.1432 C15H19O+ 1 215.143 0.83
217.1587 C15H21O+ 1 217.1587 0.14
225.1638 C17H21+ 1 225.1638 0.03
227.1424 C16H19O+ 1 227.143 -2.94
227.1795 C17H23+ 1 227.1794 0.24
229.1589 C16H21O+ 1 229.1587 0.96
231.1739 C16H23O+ 1 231.1743 -2.07
239.1433 C17H19O+ 1 239.143 1.25
239.18 C18H23+ 1 239.1794 2.23
241.1593 C17H21O+ 1 241.1587 2.52
243.1746 C17H23O+ 1 243.1743 0.95
245.1903 C17H25O+ 1 245.19 1.27
251.1785 C19H23+ 1 251.1794 -3.56
257.1537 C17H21O2+ 1 257.1536 0.55
257.1904 C18H25O+ 1 257.19 1.59
265.1954 C20H25+ 1 265.1951 1.09
266.2026 C20H26+ 1 266.2029 -1.25
267.2111 C20H27+ 1 267.2107 1.21
269.1897 C19H25O+ 1 269.19 -1.24
275.1645 C17H23O3+ 1 275.1642 1.21
283.2069 C20H27O+ 1 283.2056 4.6
284.2135 C20H28O+ 1 284.2135 0.03
285.2214 C20H29O+ 1 285.2213 0.41
309.2209 C22H29O+ 1 309.2213 -1.13
327.2327 C22H31O2+ 1 327.2319 2.65
345.2423 C22H33O3+ 1 345.2424 -0.23
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
67.0543 1279.2 3
79.0542 1331.6 3
81.0699 3579.7 8
83.0492 11255.7 26
93.07 5961 14
95.0856 9545.1 22
97.0649 211883.4 503
99.0805 1817.3 4
105.07 4479.6 10
107.0857 8375.7 19
109.065 3977.6 9
109.1012 4561.4 10
111.0805 3562.1 8
119.0857 9487.8 22
121.0647 1598.9 3
121.1014 7112.6 16
123.0805 420030.5 999
131.0858 3170.7 7
133.1013 9361.3 22
135.0806 5113.1 12
135.1168 5762.6 13
137.0962 32710.3 77
143.0856 3237 7
145.1014 11739.1 27
147.117 11688.6 27
149.0961 3292.2 7
149.1331 2061.4 4
151.1117 2023.3 4
157.1013 5148.5 12
159.1169 10796.7 25
161.0962 2937.9 6
161.1327 10714.7 25
163.1118 6898.6 16
163.1477 1881.5 4
169.1012 1910.7 4
171.117 8053.1 19
173.1327 13952.9 33
175.1122 4301.1 10
175.1483 11814.1 28
177.1277 7005.6 16
177.1635 1444.7 3
183.117 3575.6 8
185.1326 7158.1 17
187.1123 3695.1 8
187.1482 8868.7 21
189.1276 7560 17
189.164 2735.5 6
191.1432 6672.3 15
195.1171 1613.2 3
197.1326 6430.5 15
199.1484 7778.4 18
201.1639 2543.1 6
203.1431 4396.3 10
203.1795 1505.2 3
205.1585 2442.9 5
211.1484 3658.7 8
213.1635 3659.6 8
214.1358 4660.7 11
215.1432 7289 17
217.1587 5365.7 12
225.1638 4679.2 11
227.1424 1054.4 2
227.1795 5654.3 13
229.1589 2901.7 6
231.1739 1575.7 3
239.1433 3781.4 8
239.18 1986.8 4
241.1593 1759.5 4
243.1746 1423.6 3
245.1903 1747.5 4
251.1785 2439.6 5
257.1537 11870.2 28
257.1904 1939.4 4
265.1954 1680.1 3
266.2026 1809.8 4
267.2111 10794.1 25
269.1897 3157.5 7
275.1645 4495.2 10
283.2069 2018.7 4
284.2135 2962.1 7
285.2214 5914.1 14
309.2209 4108 9
327.2327 2714.1 6
345.2423 4843.3 11
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