ACCESSION: MSBNK-Antwerp_Univ-METOX_N100706_EF88
RECORD_TITLE: Medroxyprogesterone; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+
DATE: 2022.04.07
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1007
CH$NAME: Medroxyprogesterone
CH$NAME: 17-Hydroxy-6-methylpregn-4-ene-3,20-dione
CH$NAME: (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C22H32O3
CH$EXACT_MASS: 344.2351
CH$SMILES: CC1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)O)C)[C@@]4(C1=CC(=O)CC4)C
CH$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+/m1/s1
CH$LINK: CAS
14423-24-6
CH$LINK: PUBCHEM
CID:203441
CH$LINK: INCHIKEY
FRQMUZJSZHZSGN-NJMUXRGYSA-N
CH$LINK: CHEMSPIDER
176204
AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1554
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.155 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid
MS$FOCUSED_ION: BASE_PEAK 345.243
MS$FOCUSED_ION: PRECURSOR_M/Z 345.2424
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 508446
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1
PK$SPLASH: splash10-00dj-3920000000-e324a424dd29b03b9296
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0375 C6H5+ 1 77.0386 -13.5
79.0541 C6H7+ 1 79.0542 -2.19
80.0611 C6H8+ 1 80.0621 -12.51
81.0706 C6H9+ 1 81.0699 8.43
83.0485 C5H7O+ 1 83.0491 -8.02
91.053 C7H7+ 1 91.0542 -13.34
93.0692 C7H9+ 1 93.0699 -6.88
95.0489 C6H7O+ 1 95.0491 -2.09
95.0859 C7H11+ 1 95.0855 3.81
97.0643 C6H9O+ 1 97.0648 -4.94
99.0799 C6H11O+ 1 99.0804 -5.77
101.059 C5H9O2+ 1 101.0597 -7.45
103.0527 C8H7+ 1 103.0542 -14.57
105.0692 C8H9+ 1 105.0699 -6.03
107.0858 C8H11+ 1 107.0855 2.3
108.0565 C7H8O+ 1 108.057 -4.74
109.0638 C7H9O+ 1 109.0648 -8.96
109.1005 C8H13+ 1 109.1012 -6.13
111.0787 C7H11O+ 1 111.0804 -15.24
113.0982 C7H13O+ 1 113.0961 18.43
119.0855 C9H11+ 1 119.0855 0.08
121.0632 C8H9O+ 1 121.0648 -12.91
121.1004 C9H13+ 1 121.1012 -6.6
123.0805 C8H11O+ 1 123.0804 0.39
131.0841 C10H11+ 1 131.0855 -11.24
133.1007 C10H13+ 1 133.1012 -3.71
135.0796 C9H11O+ 1 135.0804 -6.43
135.1167 C10H15+ 1 135.1168 -1.19
137.0957 C9H13O+ 1 137.0961 -2.89
139.0394 C7H7O3+ 1 139.039 2.76
139.1092 C9H15O+ 1 139.1117 -17.96
143.085 C11H11+ 1 143.0855 -3.45
144.0933 C11H12+ 1 144.0934 -0.42
145.1007 C11H13+ 1 145.1012 -2.96
146.1054 C11H14+ 1 146.109 -24.33
147.0812 C10H11O+ 1 147.0804 5.24
147.1148 C11H15+ 1 147.1168 -13.74
149.0957 C10H13O+ 1 149.0961 -2.3
149.1303 C11H17+ 1 149.1325 -14.82
155.0857 C12H11+ 1 155.0855 1.24
157.1005 C12H13+ 1 157.1012 -4.58
158.1057 C12H14+ 1 158.109 -20.61
159.0794 C11H11O+ 1 159.0804 -6.67
159.1166 C12H15+ 1 159.1168 -1.17
161.0951 C11H13O+ 1 161.0961 -6.02
161.1332 C12H17+ 1 161.1325 4.51
162.1007 C11H14O+ 1 162.1039 -20.05
163.1113 C11H15O+ 1 163.1117 -2.6
163.1477 C12H19+ 1 163.1481 -2.68
165.1289 C11H17O+ 1 165.1274 8.87
169.1 C13H13+ 1 169.1012 -7.02
171.1152 C13H15+ 1 171.1168 -9.4
173.1312 C13H17+ 1 173.1325 -7.11
175.1102 C12H15O+ 1 175.1117 -8.99
175.1467 C13H19+ 1 175.1481 -8.21
176.154 C13H20+ 1 176.156 -11.02
177.1279 C12H17O+ 1 177.1274 2.79
179.1412 C12H19O+ 1 179.143 -10.11
181.1183 C11H17O2+ 1 181.1223 -22.01
182.108 C14H14+ 1 182.109 -5.34
183.1182 C14H15+ 1 183.1168 7.69
184.1242 C14H16+ 1 184.1247 -2.37
185.1324 C14H17+ 1 185.1325 -0.47
187.1094 C13H15O+ 1 187.1117 -12.29
187.148 C14H19+ 1 187.1481 -0.74
188.1524 C14H20+ 1 188.156 -18.65
189.127 C13H17O+ 1 189.1274 -1.99
189.1635 C14H21+ 1 189.1638 -1.56
191.0819 C15H11+ 1 191.0855 -18.79
191.1423 C13H19O+ 1 191.143 -3.74
192.1832 C14H24+ 1 192.1873 -21.06
193.0973 C15H13+ 1 193.1012 -20.17
195.1144 C15H15+ 1 195.1168 -12.45
196.1264 C15H16+ 1 196.1247 8.76
197.1322 C15H17+ 1 197.1325 -1.66
199.1474 C15H19+ 1 199.1481 -3.42
201.1231 C14H17O+ 1 201.1274 -21.17
201.1635 C15H21+ 1 201.1638 -1.57
203.141 C14H19O+ 1 203.143 -9.99
205.1202 C13H17O2+ 1 205.1223 -10.49
205.1581 C14H21O+ 1 205.1587 -2.92
209.1343 C16H17+ 1 209.1325 8.82
211.1474 C16H19+ 1 211.1481 -3.5
213.1275 C15H17O+ 1 213.1274 0.44
213.1651 C16H21+ 1 213.1638 6.26
214.1344 C15H18O+ 1 214.1352 -3.59
215.1424 C15H19O+ 1 215.143 -2.96
215.1802 C16H23+ 1 215.1794 3.51
217.1194 C14H17O2+ 1 217.1223 -13.5
217.1597 C15H21O+ 1 217.1587 4.68
217.1944 C16H25+ 1 217.1951 -2.98
221.1309 C17H17+ 1 221.1325 -7.08
223.1446 C17H19+ 1 223.1481 -15.61
224.1176 C16H16O+ 1 224.1196 -8.76
224.1543 C17H20+ 1 224.156 -7.36
225.1623 C17H21+ 1 225.1638 -6.35
226.1298 C16H18O+ 1 226.1352 -23.76
227.1775 C17H23+ 1 227.1794 -8.66
228.1465 C16H20O+ 1 228.1509 -18.94
228.1816 C17H24+ 1 228.1873 -24.68
229.16 C16H21O+ 1 229.1587 5.52
230.1652 C16H22O+ 1 230.1665 -5.56
231.1717 C16H23O+ 1 231.1743 -11.38
233.1552 C15H21O2+ 1 233.1536 6.77
235.1711 C15H23O2+ 1 235.1693 7.87
237.162 C18H21+ 1 237.1638 -7.35
238.1695 C18H22+ 1 238.1716 -8.75
239.1429 C17H19O+ 1 239.143 -0.75
239.176 C18H23+ 1 239.1794 -14.24
240.1877 C18H24+ 1 240.1873 1.72
241.1614 C17H21O+ 1 241.1587 11.41
241.193 C18H25+ 1 241.1951 -8.68
243.173 C17H23O+ 1 243.1743 -5.7
245.1902 C17H25O+ 1 245.19 0.86
249.165 C19H21+ 1 249.1638 4.71
251.1789 C19H23+ 1 251.1794 -2.24
253.1589 C18H21O+ 1 253.1587 0.81
253.1939 C19H25+ 1 253.1951 -4.68
254.1682 C18H22O+ 1 254.1665 6.45
255.1713 C18H23O+ 1 255.1743 -12.03
257.1521 C17H21O2+ 1 257.1536 -5.78
257.1904 C18H25O+ 1 257.19 1.46
259.2055 C18H27O+ 1 259.2056 -0.41
265.1887 C20H25+ 1 265.1951 -24.17
266.2003 C20H26+ 1 266.2029 -9.72
267.1754 C19H23O+ 1 267.1743 3.85
267.2096 C20H27+ 1 267.2107 -4.26
268.2121 C20H28+ 1 268.2186 -23.91
269.1887 C19H25O+ 1 269.19 -4.98
270.194 C19H26O+ 1 270.1978 -13.94
271.1657 C18H23O2+ 1 271.1693 -13.01
275.1645 C17H23O3+ 1 275.1642 1.03
283.2059 C20H27O+ 1 283.2056 0.9
284.1798 C19H24O2+ 1 284.1771 9.6
284.2126 C20H28O+ 1 284.2135 -3.12
285.2224 C20H29O+ 1 285.2213 3.97
286.2225 C20H30O+ 1 286.2291 -23.23
287.1954 C19H27O2+ 1 287.2006 -18.03
291.2122 C22H27+ 1 291.2107 5.11
298.1949 C20H26O2+ 1 298.1927 7.14
299.1955 C20H27O2+ 1 299.2006 -16.78
299.2312 C21H31O+ 1 299.2369 -19.31
303.2288 C20H31O2+ 1 303.2319 -10.03
309.2221 C22H29O+ 1 309.2213 2.73
310.2229 C22H30O+ 1 310.2291 -20.11
327.2334 C22H31O2+ 1 327.2319 4.75
345.2417 C22H33O3+ 1 345.2424 -2.04
PK$NUM_PEAK: 147
PK$PEAK: m/z int. rel.int.
77.0375 324.9 7
79.0541 865 18
80.0611 284.8 6
81.0706 1212.1 26
83.0485 2129.6 46
91.053 329.8 7
93.0692 648.6 14
95.0489 244.1 5
95.0859 1488.7 32
97.0643 19569 424
99.0799 137.6 2
101.059 234.2 5
103.0527 102.2 2
105.0692 823 17
107.0858 914.5 19
108.0565 228 4
109.0638 860 18
109.1005 541.3 11
111.0787 214.3 4
113.0982 47.7 1
119.0855 1396.1 30
121.0632 266.8 5
121.1004 1312.4 28
123.0805 46100.3 999
131.0841 482.8 10
133.1007 1350.3 29
135.0796 451.1 9
135.1167 517.2 11
137.0957 2889.4 62
139.0394 82 1
139.1092 155.6 3
143.085 652.2 14
144.0933 123.2 2
145.1007 2330 50
146.1054 232.4 5
147.0812 292.8 6
147.1148 562.1 12
149.0957 904.9 19
149.1303 54 1
155.0857 66 1
157.1005 770 16
158.1057 100.2 2
159.0794 82.1 1
159.1166 1474 31
161.0951 227 4
161.1332 952.6 20
162.1007 120.1 2
163.1113 689 14
163.1477 429.5 9
165.1289 113.5 2
169.1 176.3 3
171.1152 889.5 19
173.1312 1494 32
175.1102 401.1 8
175.1467 1348.5 29
176.154 370.8 8
177.1279 763.6 16
179.1412 116 2
181.1183 204.2 4
182.108 50.5 1
183.1182 169.2 3
184.1242 119.8 2
185.1324 916.7 19
187.1094 106.6 2
187.148 807.7 17
188.1524 48.6 1
189.127 657 14
189.1635 327.6 7
191.0819 134 2
191.1423 639.1 13
192.1832 49.6 1
193.0973 153.3 3
195.1144 248.3 5
196.1264 85.5 1
197.1322 1299.6 28
199.1474 853.3 18
201.1231 105.4 2
201.1635 389.7 8
203.141 313.6 6
205.1202 120.3 2
205.1581 500.6 10
209.1343 195.7 4
211.1474 838.3 18
213.1275 232.5 5
213.1651 52.3 1
214.1344 412.3 8
215.1424 1028 22
215.1802 118.6 2
217.1194 103 2
217.1597 191.4 4
217.1944 74.8 1
221.1309 203.1 4
223.1446 345.3 7
224.1176 219.8 4
224.1543 98.8 2
225.1623 574.2 12
226.1298 177.3 3
227.1775 615.5 13
228.1465 135.8 2
228.1816 84.6 1
229.16 449.9 9
230.1652 92.4 2
231.1717 291 6
233.1552 159 3
235.1711 53.1 1
237.162 105.9 2
238.1695 122.1 2
239.1429 292.1 6
239.176 297.1 6
240.1877 102.3 2
241.1614 123.6 2
241.193 246.9 5
243.173 600.5 13
245.1902 420 9
249.165 99.2 2
251.1789 262.2 5
253.1589 255.7 5
253.1939 355.2 7
254.1682 96.3 2
255.1713 185.1 4
257.1521 1032.9 22
257.1904 467.1 10
259.2055 72.9 1
265.1887 147.3 3
266.2003 113.4 2
267.1754 169.4 3
267.2096 1892.5 41
268.2121 262.2 5
269.1887 572.2 12
270.194 68.1 1
271.1657 70.8 1
275.1645 722.2 15
283.2059 173.9 3
284.1798 113.5 2
284.2126 834.5 18
285.2224 1516.5 32
286.2225 48.1 1
287.1954 49 1
291.2122 272.9 5
298.1949 126.1 2
299.1955 252.3 5
299.2312 116 2
303.2288 170.2 3
309.2221 1597.7 34
310.2229 74.4 1
327.2334 1795 38
345.2417 4719.9 102
//
