ACCESSION: MSBNK-Athens_Univ-AU281303
RECORD_TITLE: Medroxyprogesteroneacetate; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2813
CH$NAME: Medroxyprogesteroneacetate
CH$NAME: Medroxyprogesterone acetate
CH$NAME: [(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H34O4
CH$EXACT_MASS: 386.2457096
CH$SMILES: C[C@H]1C[C@H]2[C@@H]3CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12
CH$IUPAC: InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1
CH$LINK: CAS
71-58-9
CH$LINK: CHEBI
6716
CH$LINK: KEGG
C08150
CH$LINK: PUBCHEM
CID:6279
CH$LINK: INCHIKEY
PSGAAPLEWMOORI-PEINSRQWSA-N
CH$LINK: CHEMSPIDER
6043
CH$LINK: COMPTOX
DTXSID0025527
AC$INSTRUMENT: Bruker maXis Impact
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 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.948 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 387.2534
MS$FOCUSED_ION: PRECURSOR_M/Z 387.253
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-0109-0791000000-b11516afff48c2339374
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
117.0695 C9H9+ 1 117.0699 -3.53
119.0847 C9H11+ 1 119.0855 -6.78
121.064 C8H9O+ 1 121.0648 -6.54
121.1005 C9H13+ 1 121.1012 -5.81
123.0798 C8H11O+ 1 123.0804 -4.98
124.0832 C7[13]CH11O+ 1 124.0843 -9.5
128.0612 C10H8+ 1 128.0621 -6.92
129.0696 C10H9+ 1 129.0699 -2.1
131.0845 C10H11+ 1 131.0855 -8.06
133.1003 C10H13+ 1 133.1012 -6.74
134.1041 C9[13]CH13+ 1 134.1051 -7.13
135.0798 C9H11O+ 1 135.0804 -4.72
135.1159 C10H15+ 1 135.1168 -6.71
137.0953 C9H13O+ 1 137.0961 -6.03
138.0982 C8[13]CH13O+ 1 138.1 -12.99
139.1103 C9H15O+ 1 139.1117 -10.61
141.0684 C11H9+ 1 141.0699 -10.17
142.0766 C11H10+ 1 142.0777 -7.67
143.0844 C11H11+ 1 143.0855 -7.97
145.1002 C11H13+ 1 145.1012 -6.87
146.1039 C10[13]CH13+ 1 146.1051 -8.21
147.0796 C10H11O+ 1 147.0804 -5.84
147.1158 C11H15+ 1 147.1168 -7.14
148.1188 C10[13]CH15+ 1 148.1207 -13.29
149.095 C10H13O+ 1 149.0961 -7.57
149.1312 C11H17+ 1 149.1325 -8.26
151.1106 C10H15O+ 1 151.1117 -7.45
155.0842 C12H11+ 1 155.0855 -8.4
156.0911 C12H12+ 1 156.0934 -14.14
157.0998 C12H13+ 1 157.1012 -8.56
158.1041 C11[13]CH13+ 1 158.1051 -6.17
159.0793 C11H11O+ 1 159.0804 -7.09
159.1157 C12H15+ 1 159.1168 -6.86
160.1195 C11[13]CH15+ 1 160.1207 -7.51
161.0948 C11H13O+ 1 161.0961 -8
161.1314 C12H17+ 1 161.1325 -6.4
162.1354 C11[13]CH17+ 1 162.1364 -6.21
163.1107 C11H15O+ 1 163.1117 -6.32
163.1472 C12H19+ 1 163.1481 -5.76
164.1146 C10[13]CH15O+ 1 164.1156 -6.17
164.1502 C11[13]CH19+ 1 164.152 -11.13
165.1272 C11H17O+ 1 165.1274 -1.28
167.0833 C13H11+ 1 167.0855 -13.38
169.1002 C13H13+ 1 169.1012 -5.83
170.1041 C12[13]CH13+ 1 170.1051 -5.49
171.1156 C13H15+ 1 171.1168 -7.12
172.1192 C12[13]CH15+ 1 172.1207 -8.88
173.0946 C12H13O+ 1 173.0961 -8.54
173.1315 C13H17+ 1 173.1325 -5.44
174.1357 C12[13]CH17+ 1 174.1364 -4.13
175.1106 C12H15O+ 1 175.1117 -6.7
175.1471 C13H19+ 1 175.1481 -5.58
176.1147 C11[13]CH15O+ 1 176.1156 -5.61
176.1508 C12[13]CH19+ 1 176.152 -6.94
177.1264 C12H17O+ 1 177.1274 -5.35
177.1623 C13H21+ 1 177.1638 -8.52
178.1291 C11[13]CH17O+ 1 178.1313 -12.4
181.1002 C14H13+ 1 181.1012 -5.42
182.1084 C14H14+ 1 182.109 -3.34
183.1159 C14H15+ 1 183.1168 -5.22
184.1204 C13[13]CH15+ 1 184.1207 -1.77
185.0948 C13H13O+ 1 185.0961 -7.16
185.1314 C14H17+ 1 185.1325 -5.85
186.1356 C13[13]CH17+ 1 186.1364 -4.21
187.1107 C13H15O+ 1 187.1117 -5.4
187.1473 C14H19+ 1 187.1481 -4.69
188.1145 C12[13]CH15O+ 1 188.1156 -6.07
188.1512 C13[13]CH19+ 1 188.152 -4.62
189.1268 C13H17O+ 1 189.1274 -2.88
189.1625 C14H21+ 1 189.1638 -7
190.1299 C12[13]CH17O+ 1 190.1313 -7.23
190.1656 C13[13]CH21+ 1 190.1677 -10.74
191.1418 C13H19O+ 1 191.143 -6.24
192.1449 C12[13]CH19O+ 1 192.1469 -10.4
193.1008 C15H13+ 1 193.1012 -2.1
194.1084 C15H14+ 1 194.109 -3.01
195.1165 C15H15+ 1 195.1168 -1.73
196.1213 C15H16+ 1 196.1247 -17.3
197.1317 C15H17+ 1 197.1325 -3.92
198.1381 C15H18+ 1 198.1403 -10.96
199.1106 C14H15O+ 1 199.1117 -5.89
199.1472 C15H19+ 1 199.1481 -4.8
200.1523 C14[13]CH19+ 1 200.152 1.14
201.1267 C14H17O+ 1 201.1274 -3.57
201.1625 C15H21+ 1 201.1638 -6.44
202.1672 C14[13]CH21+ 1 202.1677 -2.58
203.142 C14H19O+ 1 203.143 -4.99
203.1783 C15H23+ 1 203.1794 -5.47
204.1458 C13[13]CH19O+ 1 204.1469 -5.7
204.1809 C14[13]CH23+ 1 204.1833 -12.1
205.1582 C14H21O+ 1 205.1587 -2.48
206.1617 C13[13]CH21O+ 1 206.1626 -4.28
207.1149 C16H15+ 1 207.1168 -9.08
208.1233 C16H16+ 1 208.1247 -6.68
209.1314 C16H17+ 1 209.1325 -5.22
210.1365 C15[13]CH17+ 1 210.1364 0.33
211.1472 C16H19+ 1 211.1481 -4.18
212.1525 C15[13]CH19+ 1 212.152 2.4
213.1267 C15H17O+ 1 213.1274 -3.41
213.1628 C16H21+ 1 213.1638 -4.56
214.1346 C15H18O+ 1 214.1352 -3.11
215.1418 C15H19O+ 1 215.143 -5.9
215.1788 C16H23+ 1 215.1794 -2.74
216.1463 C14[13]CH19O+ 1 216.1469 -2.77
217.1579 C15H21O+ 1 217.1587 -3.52
218.1621 C14[13]CH21O+ 1 218.1626 -2.34
221.1318 C17H17+ 1 221.1325 -3.22
222.1382 C17H18+ 1 222.1403 -9.35
223.1472 C17H19+ 1 223.1481 -4.3
224.1555 C17H20+ 1 224.156 -1.97
225.1618 C17H21+ 1 225.1638 -8.88
226.1664 C16[13]CH21+ 1 226.1677 -5.68
227.1426 C16H19O+ 1 227.143 -1.81
227.1787 C17H23+ 1 227.1794 -3.36
228.147 C15[13]CH19O+ 1 228.1469 0.43
228.1812 C16[13]CH23+ 1 228.1833 -9.2
229.1588 C16H21O+ 1 229.1587 0.29
230.1618 C15[13]CH21O+ 1 230.1626 -3.64
231.1739 C16H23O+ 1 231.1743 -1.81
233.1523 C15H21O2+ 1 233.1536 -5.39
234.1393 C18H18+ 1 234.1403 -4.1
235.1464 C18H19+ 1 235.1481 -7.5
236.154 C18H20+ 1 236.156 -8.43
237.163 C18H21+ 1 237.1638 -3.37
238.1679 C18H22+ 1 238.1716 -15.44
239.1427 C17H19O+ 1 239.143 -1.56
239.1784 C18H23+ 1 239.1794 -4.5
240.1473 C16[13]CH19O+ 1 240.1469 1.32
240.1832 C17[13]CH23+ 1 240.1833 -0.6
241.1576 C17H21O+ 1 241.1587 -4.34
241.1944 C18H25+ 1 241.1951 -2.8
242.1622 C16[13]CH21O+ 1 242.1626 -1.55
243.1733 C17H23O+ 1 243.1743 -4.4
244.1769 C16[13]CH23O+ 1 244.1782 -5.66
245.1887 C17H25O+ 1 245.19 -5.43
246.1934 C16[13]CH25O+ 1 246.1939 -2.11
247.1475 C19H19+ 1 247.1481 -2.68
249.1634 C19H21+ 1 249.1638 -1.42
250.1666 C19H22+ 1 250.1716 -19.97
251.1431 C18H19O+ 1 251.143 0.28
251.1792 C19H23+ 1 251.1794 -0.87
252.1476 C18H20O+ 1 252.1509 -12.8
252.1842 C18[13]CH23+ 1 252.1833 3.52
253.1572 C18H21O+ 1 253.1587 -5.82
254.1627 C17[13]CH21O+ 1 254.1626 0.27
255.1737 C18H23O+ 1 255.1743 -2.61
256.1774 C17[13]CH23O+ 1 256.1782 -3.25
257.1534 C17H21O2+ 1 257.1536 -0.9
257.1895 C18H25O+ 1 257.19 -1.77
258.1574 C16[13]CH21O2+ 1 258.1575 -0.26
263.1789 C20H23+ 1 263.1794 -2.02
264.1859 C20H24+ 1 264.1873 -5.02
265.1586 C19H21O+ 1 265.1587 -0.37
265.1948 C20H25+ 1 265.1951 -1.11
266.1649 C19H22O+ 1 266.1665 -6.16
266.202 C20H26+ 1 266.2029 -3.55
267.1741 C19H23O+ 1 267.1743 -0.85
267.2104 C20H27+ 1 267.2107 -1.05
268.1773 C18[13]CH23O+ 1 268.1782 -3.35
268.2136 C19[13]CH27+ 1 268.2146 -3.73
269.189 C19H25O+ 1 269.19 -3.64
269.215 C18[13]C2H27+ 1 269.218 -11.09
270.1931 C18[13]CH25O+ 1 270.1939 -3.08
281.1893 C20H25O+ 1 281.19 -2.42
281.2256 C21H29+ 1 281.2264 -2.84
282.1973 C20H26O+ 1 282.1978 -1.78
283.2047 C20H27O+ 1 283.2056 -3.45
284.2121 C20H28O+ 1 284.2135 -4.91
285.2214 C20H29O+ 1 285.2213 0.48
286.2244 C19[13]CH29O+ 1 286.2252 -2.76
287.2281 C18[13]C2H29O+ 1 287.2286 -1.7
289.195 C22H25+ 1 289.1951 -0.35
291.2105 C22H27+ 1 291.2107 -0.63
292.1805 C21H24O+ 1 292.1822 -5.74
292.2132 C21[13]CH27+ 1 292.2146 -4.8
301.2162 C20H29O2+ 1 301.2162 0.06
303.2318 C20H31O2+ 1 303.2319 -0.17
304.2344 C19[13]CH31O2+ 1 304.2358 -4.56
307.2056 C22H27O+ 1 307.2056 -0.11
308.2079 C21[13]CH27O+ 1 308.2095 -5.43
309.2212 C22H29O+ 1 309.2213 -0.27
310.2244 C21[13]CH29O+ 1 310.2252 -2.44
311.2277 C20[13]C2H29O+ 1 311.2286 -2.68
325.2161 C22H29O2+ 1 325.2162 -0.31
326.2198 C21[13]CH29O2+ 1 326.2201 -0.91
327.2322 C22H31O2+ 1 327.2319 1
328.2349 C21[13]CH31O2+ 1 328.2358 -2.53
329.2373 C20[13]C2H31O2+ 1 329.2391 -5.63
345.2425 C22H33O3+ 1 345.2424 0.11
387.2531 C24H35O4+ 1 387.253 0.25
388.2557 C23[13]CH35O4+ 1 388.2569 -3.11
PK$NUM_PEAK: 191
PK$PEAK: m/z int. rel.int.
117.0695 2112 7
119.0847 11008 39
121.064 5020 17
121.1005 8336 29
123.0798 280028 999
124.0832 22768 81
128.0612 1424 5
129.0696 2292 8
131.0845 11704 41
133.1003 28052 100
134.1041 3540 12
135.0798 9148 32
135.1159 10676 38
137.0953 63388 226
138.0982 6000 21
139.1103 1496 5
141.0684 1452 5
142.0766 1988 7
143.0844 10372 37
145.1002 48152 171
146.1039 5092 18
147.0796 4228 15
147.1158 37112 132
148.1188 3852 13
149.095 7584 27
149.1312 5724 20
151.1106 8100 28
155.0842 5384 19
156.0911 1664 5
157.0998 21348 76
158.1041 3964 14
159.0793 2208 7
159.1157 34572 123
160.1195 4604 16
161.0948 15224 54
161.1314 28996 103
162.1354 3788 13
163.1107 14556 51
163.1472 8744 31
164.1146 1968 7
164.1502 1408 5
165.1272 2276 8
167.0833 1408 5
169.1002 18308 65
170.1041 4176 14
171.1156 42628 152
172.1192 7048 25
173.0946 7604 27
173.1315 65996 235
174.1357 10560 37
175.1106 41944 149
175.1471 89472 319
176.1147 7116 25
176.1508 12808 45
177.1264 20904 74
177.1623 2532 9
178.1291 2704 9
181.1002 3788 13
182.1084 1520 5
183.1159 24464 87
184.1204 4908 17
185.0948 3796 13
185.1314 21984 78
186.1356 3908 13
187.1107 32508 115
187.1473 29832 106
188.1145 5568 19
188.1512 4764 16
189.1268 28676 102
189.1625 8872 31
190.1299 4060 14
190.1656 1916 6
191.1418 15596 55
192.1449 2988 10
193.1008 1604 5
194.1084 1864 6
195.1165 6584 23
196.1213 2832 10
197.1317 26152 93
198.1381 11720 41
199.1106 2224 7
199.1472 35708 127
200.1523 8600 30
201.1267 7360 26
201.1625 12860 45
202.1672 2912 10
203.142 24888 88
203.1783 7412 26
204.1458 2688 9
204.1809 1560 5
205.1582 30468 108
206.1617 4312 15
207.1149 2912 10
208.1233 1912 6
209.1314 22056 78
210.1365 6116 21
211.1472 36392 129
212.1525 7940 28
213.1267 8332 29
213.1628 15132 53
214.1346 66952 238
215.1418 45240 161
215.1788 2816 10
216.1463 7828 27
217.1579 19384 69
218.1621 3860 13
221.1318 5664 20
222.1382 1900 6
223.1472 25660 91
224.1555 118380 422
225.1618 69448 247
226.1664 14636 52
227.1426 7112 25
227.1787 27860 99
228.147 1600 5
228.1812 4408 15
229.1588 5752 20
230.1618 1584 5
231.1739 4812 17
233.1523 2536 9
234.1393 3168 11
235.1464 6280 22
236.154 2464 8
237.163 10728 38
238.1679 4596 16
239.1427 9396 33
239.1784 7792 27
240.1473 2528 9
240.1832 1968 7
241.1576 16440 58
241.1944 3232 11
242.1622 4508 16
243.1733 11608 41
244.1769 2840 10
245.1887 6952 24
246.1934 1868 6
247.1475 2084 7
249.1634 16944 60
250.1666 5964 21
251.1431 2196 7
251.1792 14056 50
252.1476 1556 5
252.1842 3612 12
253.1572 7880 28
254.1627 1668 5
255.1737 13508 48
256.1774 4076 14
257.1534 38780 138
257.1895 2520 8
258.1574 7408 26
263.1789 4900 17
264.1859 6624 23
265.1586 3608 12
265.1948 32192 114
266.1649 3200 11
266.202 29836 106
267.1741 90448 322
267.2104 110196 393
268.1773 23120 82
268.2136 21732 77
269.189 16952 60
269.215 1820 6
270.1931 4220 15
281.1893 17944 64
281.2256 1872 6
282.1973 67460 240
283.2047 76188 271
284.2121 48560 173
285.2214 252012 899
286.2244 47068 167
287.2281 5152 18
289.195 2600 9
291.2105 12324 43
292.1805 1440 5
292.2132 3080 10
301.2162 1792 6
303.2318 13212 47
304.2344 3236 11
307.2056 10712 38
308.2079 3564 12
309.2212 52476 187
310.2244 14288 50
311.2277 1448 5
325.2161 27532 98
326.2198 10632 37
327.2322 92992 331
328.2349 22880 81
329.2373 3208 11
345.2425 4176 14
387.2531 12584 44
388.2557 4144 14
//
