ACCESSION: MSBNK-UFZ-WANA2218237762PH
RECORD_TITLE: Medroxyprogesterone; LC-ESI-ITFT; MS2; CE: 80%; 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 80 % (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-5900000000-3755d9856270ac14357c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.054 C5H7+ 1 67.0542 -3.38
69.0332 C4H5O+ 1 69.0335 -4.05
69.0697 C5H9+ 1 69.0699 -3.18
77.0386 C6H5+ 1 77.0386 0.08
79.0541 C6H7+ 1 79.0542 -1.71
81.0332 C5H5O+ 1 81.0335 -3.03
81.0698 C6H9+ 1 81.0699 -1.26
83.049 C5H7O+ 1 83.0491 -1.65
87.0438 C4H7O2+ 1 87.0441 -3.14
91.0541 C7H7+ 1 91.0542 -1.24
93.0698 C7H9+ 1 93.0699 -1.06
95.0491 C6H7O+ 1 95.0491 -0.89
95.0854 C7H11+ 1 95.0855 -0.98
97.0647 C6H9O+ 1 97.0648 -1.12
105.0698 C8H9+ 1 105.0699 -1.17
107.0492 C7H7O+ 1 107.0491 0.71
107.0854 C8H11+ 1 107.0855 -1.3
108.0567 C7H8O+ 1 108.057 -2.26
109.0646 C7H9O+ 1 109.0648 -1.48
109.101 C8H13+ 1 109.1012 -1.56
111.0802 C7H11O+ 1 111.0804 -2.34
117.0698 C9H9+ 1 117.0699 -0.78
119.0854 C9H11+ 1 119.0855 -1.03
121.0646 C8H9O+ 1 121.0648 -1.39
121.1011 C9H13+ 1 121.1012 -0.64
123.0803 C8H11O+ 1 123.0804 -1.43
128.0616 C10H8+ 1 128.0621 -3.54
129.0697 C10H9+ 1 129.0699 -1.27
130.0773 C10H10+ 1 130.0777 -3.37
131.0853 C10H11+ 1 131.0855 -1.36
133.101 C10H13+ 1 133.1012 -1.56
135.0803 C9H11O+ 1 135.0804 -1.13
135.1169 C10H15+ 1 135.1168 0.84
137.0959 C9H13O+ 1 137.0961 -1.34
142.0775 C11H10+ 1 142.0777 -1.18
143.0854 C11H11+ 1 143.0855 -0.75
144.0931 C11H12+ 1 144.0934 -1.81
145.101 C11H13+ 1 145.1012 -1.28
147.08 C10H11O+ 1 147.0804 -2.76
147.1167 C11H15+ 1 147.1168 -1.16
149.0959 C10H13O+ 1 149.0961 -0.98
155.0853 C12H11+ 1 155.0855 -1.46
156.0933 C12H12+ 1 156.0934 -0.09
157.101 C12H13+ 1 157.1012 -1.35
159.0802 C11H11O+ 1 159.0804 -1.39
159.1166 C12H15+ 1 159.1168 -1.44
161.0959 C11H13O+ 1 161.0961 -1.27
161.1325 C12H17+ 1 161.1325 -0.1
163.1116 C11H15O+ 1 163.1117 -0.69
169.1011 C13H13+ 1 169.1012 -0.52
170.1087 C13H14+ 1 170.109 -1.94
171.1166 C13H15+ 1 171.1168 -1.21
173.0958 C12H13O+ 1 173.0961 -1.41
173.1322 C13H17+ 1 173.1325 -1.46
175.148 C13H19+ 1 175.1481 -0.48
177.1274 C12H17O+ 1 177.1274 0.18
181.101 C14H13+ 1 181.1012 -1.14
183.1166 C14H15+ 1 183.1168 -1.28
185.1322 C14H17+ 1 185.1325 -1.42
187.1119 C13H15O+ 1 187.1117 0.69
189.1265 C13H17O+ 1 189.1274 -4.48
197.1319 C15H17+ 1 197.1325 -2.98
199.1115 C14H15O+ 1 199.1117 -0.98
199.1479 C15H19+ 1 199.1481 -1.03
209.1318 C16H17+ 1 209.1325 -3.31
211.1477 C16H19+ 1 211.1481 -1.9
213.1276 C15H17O+ 1 213.1274 0.97
214.1353 C15H18O+ 1 214.1352 0.26
215.1429 C15H19O+ 1 215.143 -0.58
223.1482 C17H19+ 1 223.1481 0.34
251.1789 C19H23+ 1 251.1794 -2.25
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
67.054 27210.9 60
69.0332 2166.7 4
69.0697 10334.6 23
77.0386 3272.4 7
79.0541 19965.6 44
81.0332 2007.5 4
81.0698 19163.4 42
83.049 23292.1 52
87.0438 1429.8 3
91.0541 16412.2 36
93.0698 42379.2 94
95.0491 12480.3 27
95.0854 55346.3 123
97.0647 279692.4 624
105.0698 45145.3 100
107.0492 2230.3 4
107.0854 20355.7 45
108.0567 7155.6 15
109.0646 16222.3 36
109.101 8230 18
111.0802 5637.8 12
117.0698 8183 18
119.0854 30570.8 68
121.0646 3896.3 8
121.1011 12614.5 28
123.0803 447221.4 999
128.0616 1734.2 3
129.0697 5046.4 11
130.0773 2108.4 4
131.0853 16745.3 37
133.101 18365.8 41
135.0803 5543.6 12
135.1169 2382.3 5
137.0959 38064.6 85
142.0775 5111.8 11
143.0854 10142 22
144.0931 3511.2 7
145.101 20449 45
147.08 2249.8 5
147.1167 14730.7 32
149.0959 2593.9 5
155.0853 4413.8 9
156.0933 4862.5 10
157.101 10814.3 24
159.0802 1495.6 3
159.1166 11574.2 25
161.0959 3665.9 8
161.1325 6730.3 15
163.1116 2860.8 6
169.1011 5954.9 13
170.1087 1948.1 4
171.1166 7285.5 16
173.0958 2207.8 4
173.1322 7160.4 15
175.148 5008.7 11
177.1274 1500.7 3
181.101 1776.6 3
183.1166 5248.7 11
185.1322 4884.1 10
187.1119 1409 3
189.1265 1582.3 3
197.1319 4891.7 10
199.1115 2201.5 4
199.1479 3172.6 7
209.1318 1473.2 3
211.1477 3359.9 7
213.1276 1813.5 4
214.1353 6446.7 14
215.1429 3621.7 8
223.1482 1567.3 3
251.1789 1931 4
//
