ACCESSION: MSBNK-UFZ-WANA221811C9CFPH
RECORD_TITLE: Medroxyprogesterone; LC-ESI-ITFT; MS2; CE: 40%; 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 40 % (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-3921000000-b0e77d6231f48d28b2dd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0696 C5H9+ 1 69.0699 -3.94
79.0541 C6H7+ 1 79.0542 -1.77
81.0696 C6H9+ 1 81.0699 -3.37
83.049 C5H7O+ 1 83.0491 -1.96
93.0698 C7H9+ 1 93.0699 -0.72
95.0853 C7H11+ 1 95.0855 -1.86
97.0646 C6H9O+ 1 97.0648 -1.84
99.0804 C6H11O+ 1 99.0804 -0.67
105.0696 C8H9+ 1 105.0699 -2.53
107.0852 C8H11+ 1 107.0855 -2.78
109.0645 C7H9O+ 1 109.0648 -2.24
109.1011 C8H13+ 1 109.1012 -0.85
111.0803 C7H11O+ 1 111.0804 -1.58
119.0853 C9H11+ 1 119.0855 -1.87
121.0645 C8H9O+ 1 121.0648 -2.15
121.101 C9H13+ 1 121.1012 -1.84
123.0802 C8H11O+ 1 123.0804 -2.18
131.0853 C10H11+ 1 131.0855 -1.6
133.1009 C10H13+ 1 133.1012 -2.27
135.0802 C9H11O+ 1 135.0804 -1.83
135.1167 C10H15+ 1 135.1168 -1.11
137.0958 C9H13O+ 1 137.0961 -2.37
143.0852 C11H11+ 1 143.0855 -2.05
145.1009 C11H13+ 1 145.1012 -2.24
147.1165 C11H15+ 1 147.1168 -1.9
149.0957 C10H13O+ 1 149.0961 -2.33
149.1322 C11H17+ 1 149.1325 -1.67
151.1113 C10H15O+ 1 151.1117 -2.82
157.1007 C12H13+ 1 157.1012 -3.21
159.1165 C12H15+ 1 159.1168 -2.13
161.0958 C11H13O+ 1 161.0961 -1.68
161.1322 C12H17+ 1 161.1325 -1.55
163.1115 C11H15O+ 1 163.1117 -1.67
163.1475 C12H19+ 1 163.1481 -3.78
169.1011 C13H13+ 1 169.1012 -0.41
171.1166 C13H15+ 1 171.1168 -1.56
173.1322 C13H17+ 1 173.1325 -1.79
175.1114 C12H15O+ 1 175.1117 -2.23
175.1478 C13H19+ 1 175.1481 -1.58
177.1271 C12H17O+ 1 177.1274 -1.42
177.1636 C13H21+ 1 177.1638 -0.95
183.1169 C14H15+ 1 183.1168 0.21
185.132 C14H17+ 1 185.1325 -2.41
187.1112 C13H15O+ 1 187.1117 -3.13
187.1478 C14H19+ 1 187.1481 -1.63
189.127 C13H17O+ 1 189.1274 -2.03
189.1635 C14H21+ 1 189.1638 -1.26
191.1427 C13H19O+ 1 191.143 -1.74
197.1322 C15H17+ 1 197.1325 -1.29
199.1477 C15H19+ 1 199.1481 -2.02
201.1279 C14H17O+ 1 201.1274 2.39
201.1633 C15H21+ 1 201.1638 -2.13
203.1427 C14H19O+ 1 203.143 -1.66
203.179 C15H23+ 1 203.1794 -2.3
205.1584 C14H21O+ 1 205.1587 -1.55
209.1325 C16H17+ 1 209.1325 -0.06
211.1478 C16H19+ 1 211.1481 -1.48
213.1269 C15H17O+ 1 213.1274 -2.19
213.1633 C16H21+ 1 213.1638 -2.02
214.1352 C15H18O+ 1 214.1352 -0.03
215.1427 C15H19O+ 1 215.143 -1.65
217.1583 C15H21O+ 1 217.1587 -1.62
217.1943 C16H25+ 1 217.1951 -3.69
221.1319 C17H17+ 1 221.1325 -2.56
223.1481 C17H19+ 1 223.1481 -0.26
225.1632 C17H21+ 1 225.1638 -2.55
227.1424 C16H19O+ 1 227.143 -2.88
227.1792 C17H23+ 1 227.1794 -0.83
229.1585 C16H21O+ 1 229.1587 -0.64
231.174 C16H23O+ 1 231.1743 -1.67
237.1632 C18H21+ 1 237.1638 -2.46
239.1428 C17H19O+ 1 239.143 -1.11
239.179 C18H23+ 1 239.1794 -1.92
241.1581 C17H21O+ 1 241.1587 -2.48
241.1948 C18H25+ 1 241.1951 -1
243.1739 C17H23O+ 1 243.1743 -1.63
245.1896 C17H25O+ 1 245.19 -1.6
249.1644 C19H21+ 1 249.1638 2.34
251.1792 C19H23+ 1 251.1794 -0.95
253.1584 C18H21O+ 1 253.1587 -1.13
255.1737 C18H23O+ 1 255.1743 -2.6
257.1532 C17H21O2+ 1 257.1536 -1.47
257.1893 C18H25O+ 1 257.19 -2.69
259.2048 C18H27O+ 1 259.2056 -3.24
265.1948 C20H25+ 1 265.1951 -1.09
266.2028 C20H26+ 1 266.2029 -0.45
267.1739 C19H23O+ 1 267.1743 -1.61
267.2104 C20H27+ 1 267.2107 -1.3
269.1896 C19H25O+ 1 269.19 -1.58
271.2066 C19H27O+ 1 271.2056 3.39
273.1846 C18H25O2+ 1 273.1849 -1.28
275.1636 C17H23O3+ 1 275.1642 -2.22
281.2253 C21H29+ 1 281.2264 -3.98
283.2052 C20H27O+ 1 283.2056 -1.54
284.2132 C20H28O+ 1 284.2135 -0.94
285.2207 C20H29O+ 1 285.2213 -1.95
291.2107 C22H27+ 1 291.2107 -0.14
299.238 C21H31O+ 1 299.2369 3.39
301.216 C20H29O2+ 1 301.2162 -0.54
303.2309 C20H31O2+ 1 303.2319 -3.05
309.2206 C22H29O+ 1 309.2213 -2.21
327.2312 C22H31O2+ 1 327.2319 -2.1
345.2416 C22H33O3+ 1 345.2424 -2.35
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
69.0696 1369.3 2
79.0541 1237.5 1
81.0696 4963.2 7
83.049 17064 25
93.0698 5396 8
95.0853 12458.4 18
97.0646 306516.8 466
99.0804 3759.4 5
105.0696 3452.8 5
107.0852 8765.9 13
109.0645 3209.7 4
109.1011 6031.9 9
111.0803 5042.6 7
119.0853 7735.3 11
121.0645 1511.7 2
121.101 9436.1 14
123.0802 656571.6 999
131.0853 1905.7 2
133.1009 11254.6 17
135.0802 5893.1 8
135.1167 7452.6 11
137.0958 46074.7 70
143.0852 2236.4 3
145.1009 13788.5 20
147.1165 15831.3 24
149.0957 5721.4 8
149.1322 3461.3 5
151.1113 4923.4 7
157.1007 6387.4 9
159.1165 13967 21
161.0958 3044.1 4
161.1322 9874.7 15
163.1115 13657.9 20
163.1475 2530.7 3
169.1011 1728.4 2
171.1166 11829.7 17
173.1322 22663.7 34
175.1114 7741.3 11
175.1478 14264.2 21
177.1271 14832.5 22
177.1636 2259.4 3
183.1169 3184.9 4
185.132 8486.9 12
187.1112 5513.2 8
187.1478 12251.8 18
189.127 11988.8 18
189.1635 4126.9 6
191.1427 14794 22
197.1322 7975.7 12
199.1477 13102.6 19
201.1279 1846.5 2
201.1633 4549.6 6
203.1427 13720.6 20
203.179 2547.9 3
205.1584 15216.5 23
209.1325 1745.1 2
211.1478 6431.1 9
213.1269 2523.8 3
213.1633 6821.2 10
214.1352 3889.1 5
215.1427 10286.2 15
217.1583 12617.7 19
217.1943 1668.6 2
221.1319 1291.2 1
223.1481 1723.4 2
225.1632 6953.3 10
227.1424 2535.3 3
227.1792 11733.9 17
229.1585 3667 5
231.174 3498.8 5
237.1632 1342.1 2
239.1428 5406.6 8
239.179 4450.2 6
241.1581 1595.2 2
241.1948 2639.6 4
243.1739 4395.3 6
245.1896 6209.3 9
249.1644 1862.2 2
251.1792 5770.7 8
253.1584 2457.3 3
255.1737 3838.1 5
257.1532 28758.6 43
257.1893 2787.8 4
259.2048 2857.5 4
265.1948 2767.1 4
266.2028 3724.8 5
267.1739 2872.8 4
267.2104 33072.9 50
269.1896 8264.2 12
271.2066 1805.1 2
273.1846 2279.9 3
275.1636 22594.8 34
281.2253 1557.8 2
283.2052 5828.7 8
284.2132 9087.9 13
285.2207 31971.4 48
291.2107 5726.5 8
299.238 2170.3 3
301.216 1399.5 2
303.2309 1545.6 2
309.2206 24233.2 36
327.2312 33016.1 50
345.2416 95499.1 145
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