ACCESSION: MSBNK-Athens_Univ-AU281304
RECORD_TITLE: Medroxyprogesteroneacetate; LC-ESI-QTOF; MS2; CE: 40 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 40 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$CHROMATOGRAPHY: RETENTION_TIME 10.947 min
AC$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 387.2521
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$SPLASH: splash10-00di-0960000000-d8808dd6fcb1c9e18f2b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0534 C9H7+ 1 115.0542 -7.37
117.0688 C9H9+ 1 117.0699 -9.2
119.0846 C9H11+ 1 119.0855 -7.95
120.0879 C8[13]CH11+ 1 120.0894 -13.01
121.064 C8H9O+ 1 121.0648 -6.36
121.1 C9H13+ 1 121.1012 -9.99
123.0796 C8H11O+ 1 123.0804 -7.04
124.0828 C7[13]CH11O+ 1 124.0843 -12.83
128.0609 C10H8+ 1 128.0621 -9.34
129.068 C10H9+ 1 129.0699 -14.47
130.0762 C10H10+ 1 130.0777 -11.75
131.0842 C10H11+ 1 131.0855 -9.91
132.088 C9[13]CH11+ 1 132.0894 -10.7
133.0632 C9H9O+ 1 133.0648 -12.04
133.1 C10H13+ 1 133.1012 -8.81
134.1039 C9[13]CH13+ 1 134.1051 -8.93
135.0792 C9H11O+ 1 135.0804 -9.35
135.1156 C10H15+ 1 135.1168 -9.35
137.0947 C9H13O+ 1 137.0961 -10.31
138.0981 C8[13]CH13O+ 1 138.1 -13.66
141.0682 C11H9+ 1 141.0699 -12.14
142.0761 C11H10+ 1 142.0777 -11.2
143.084 C11H11+ 1 143.0855 -10.67
144.09 C11H12+ 1 144.0934 -22.99
145.0998 C11H13+ 1 145.1012 -9.61
146.1034 C10[13]CH13+ 1 146.1051 -11.66
147.0788 C10H11O+ 1 147.0804 -11.43
147.1153 C11H15+ 1 147.1168 -10.12
148.1187 C10[13]CH15+ 1 148.1207 -13.91
149.0941 C10H13O+ 1 149.0961 -13.32
149.1304 C11H17+ 1 149.1325 -13.98
151.1102 C10H15O+ 1 151.1117 -10.1
153.0684 C12H9+ 1 153.0699 -9.79
154.0752 C12H10+ 1 154.0777 -16.12
155.0838 C12H11+ 1 155.0855 -11.31
156.0916 C12H12+ 1 156.0934 -11.33
157.0994 C12H13+ 1 157.1012 -11.13
158.1043 C11[13]CH13+ 1 158.1051 -5.09
159.0783 C11H11O+ 1 159.0804 -13.51
159.1153 C12H15+ 1 159.1168 -9.9
160.0858 C11H12O+ 1 160.0883 -15.36
160.1195 C11[13]CH15+ 1 160.1207 -7.6
161.0944 C11H13O+ 1 161.0961 -10.57
161.131 C12H17+ 1 161.1325 -9.07
162.0989 C10[13]CH13O+ 1 162.1 -6.79
162.1348 C11[13]CH17+ 1 162.1364 -9.6
163.1098 C11H15O+ 1 163.1117 -12.01
163.1464 C12H19+ 1 163.1481 -10.73
165.0683 C13H9+ 1 165.0699 -9.85
167.0834 C13H11+ 1 167.0855 -12.73
168.0906 C13H12+ 1 168.0934 -16.45
169.0994 C13H13+ 1 169.1012 -10.73
170.1053 C13H14+ 1 170.109 -21.74
171.1153 C13H15+ 1 171.1168 -8.67
172.0858 C12H12O+ 1 172.0883 -14.26
172.1194 C12[13]CH15+ 1 172.1207 -7.95
173.094 C12H13O+ 1 173.0961 -12.09
173.1309 C13H17+ 1 173.1325 -8.89
174.1009 C11[13]CH13O+ 1 174.1 5.42
174.1355 C12[13]CH17+ 1 174.1364 -5.16
175.1102 C12H15O+ 1 175.1117 -8.57
175.1468 C13H19+ 1 175.1481 -7.67
176.1136 C11[13]CH15O+ 1 176.1156 -11.5
176.1498 C12[13]CH19+ 1 176.152 -12.47
177.1256 C12H17O+ 1 177.1274 -10.04
177.1606 C13H21+ 1 177.1638 -17.89
178.1288 C11[13]CH17O+ 1 178.1313 -13.95
179.084 C14H11+ 1 179.0855 -8.48
180.0903 C14H12+ 1 180.0934 -16.68
181.0993 C14H13+ 1 181.1012 -10.15
182.1067 C14H14+ 1 182.109 -12.88
183.1154 C14H15+ 1 183.1168 -7.84
184.1203 C13[13]CH15+ 1 184.1207 -2.23
185.0943 C13H13O+ 1 185.0961 -9.9
185.1308 C14H17+ 1 185.1325 -9.04
186.1026 C13H14O+ 1 186.1039 -7.23
186.1354 C13[13]CH17+ 1 186.1364 -5.09
187.1102 C13H15O+ 1 187.1117 -8.13
187.1468 C14H19+ 1 187.1481 -7.22
188.1499 C13[13]CH19+ 1 188.152 -11.38
189.1258 C13H17O+ 1 189.1274 -8.17
189.1624 C14H21+ 1 189.1638 -7.3
190.1292 C12[13]CH17O+ 1 190.1313 -10.78
191.1415 C13H19O+ 1 191.143 -8
192.1448 C12[13]CH19O+ 1 192.1469 -10.9
193.1002 C15H13+ 1 193.1012 -4.91
194.1066 C15H14+ 1 194.109 -12.18
195.115 C15H15+ 1 195.1168 -9.48
196.122 C15H16+ 1 196.1247 -13.77
197.1309 C15H17+ 1 197.1325 -7.81
198.1379 C15H18+ 1 198.1403 -12.23
199.1098 C14H15O+ 1 199.1117 -9.82
199.1464 C15H19+ 1 199.1481 -8.56
200.1163 C14H16O+ 1 200.1196 -16.42
200.1518 C14[13]CH19+ 1 200.152 -1.22
201.1261 C14H17O+ 1 201.1274 -6.19
201.1619 C15H21+ 1 201.1638 -9.5
202.1656 C14[13]CH21+ 1 202.1677 -10.44
203.1414 C14H19O+ 1 203.143 -7.89
203.178 C15H23+ 1 203.1794 -6.96
204.1449 C13[13]CH19O+ 1 204.1469 -9.91
205.1571 C14H21O+ 1 205.1587 -7.67
206.1065 C16H14+ 1 206.109 -12.37
207.115 C16H15+ 1 207.1168 -9.05
208.1229 C16H16+ 1 208.1247 -8.39
209.1311 C16H17+ 1 209.1325 -6.66
210.136 C16H18+ 1 210.1403 -20.55
211.1099 C15H15O+ 1 211.1117 -8.85
211.1464 C16H19+ 1 211.1481 -8.14
212.1516 C15[13]CH19+ 1 212.152 -2.24
213.1257 C15H17O+ 1 213.1274 -7.75
213.1621 C16H21+ 1 213.1638 -7.75
214.1338 C15H18O+ 1 214.1352 -6.69
215.1402 C15H19O+ 1 215.143 -13.06
215.1774 C16H23+ 1 215.1794 -9.53
216.1447 C14[13]CH19O+ 1 216.1469 -10.37
217.1564 C15H21O+ 1 217.1587 -10.34
219.1155 C17H15+ 1 219.1168 -5.85
220.123 C17H16+ 1 220.1247 -7.72
221.1307 C17H17+ 1 221.1325 -8.02
222.139 C17H18+ 1 222.1403 -5.86
223.1467 C17H19+ 1 223.1481 -6.19
224.1544 C17H20+ 1 224.156 -6.75
225.1261 C16H17O+ 1 225.1274 -5.86
225.161 C17H21+ 1 225.1638 -12.45
226.131 C16H18O+ 1 226.1352 -18.65
226.166 C16[13]CH21+ 1 226.1677 -7.52
227.141 C16H19O+ 1 227.143 -8.93
227.1782 C17H23+ 1 227.1794 -5.3
228.1478 C16H20O+ 1 228.1509 -13.46
228.1817 C16[13]CH23+ 1 228.1833 -7.04
229.1573 C16H21O+ 1 229.1587 -6.29
233.1299 C18H17+ 1 233.1325 -10.88
233.1518 C15H21O2+ 1 233.1536 -7.8
234.1391 C18H18+ 1 234.1403 -4.96
235.1454 C18H19+ 1 235.1481 -11.6
236.1533 C18H20+ 1 236.156 -11.29
237.1259 C17H17O+ 1 237.1274 -6.37
237.1619 C18H21+ 1 237.1638 -7.97
238.1322 C17H18O+ 1 238.1352 -12.56
238.1678 C18H22+ 1 238.1716 -16.09
239.1411 C17H19O+ 1 239.143 -8.07
239.1778 C18H23+ 1 239.1794 -7.01
240.1477 C16[13]CH19O+ 1 240.1469 3.2
240.1818 C18H24+ 1 240.1873 -22.69
241.1569 C17H21O+ 1 241.1587 -7.26
241.1932 C18H25+ 1 241.1951 -7.91
242.1616 C16[13]CH21O+ 1 242.1626 -4.16
243.1728 C17H23O+ 1 243.1743 -6.47
245.1895 C17H25O+ 1 245.19 -1.87
247.146 C19H19+ 1 247.1481 -8.76
248.1538 C19H20+ 1 248.156 -8.52
249.1626 C19H21+ 1 249.1638 -4.68
250.1681 C19H22+ 1 250.1716 -13.84
251.1415 C18H19O+ 1 251.143 -5.95
251.1774 C19H23+ 1 251.1794 -7.95
252.1483 C18H20O+ 1 252.1509 -10.11
252.1836 C19H24+ 1 252.1873 -14.67
253.1565 C18H21O+ 1 253.1587 -8.7
254.1637 C18H22O+ 1 254.1665 -11.18
255.173 C18H23O+ 1 255.1743 -5.41
256.1789 C18H24O+ 1 256.1822 -12.81
257.1522 C17H21O2+ 1 257.1536 -5.57
258.1571 C16[13]CH21O2+ 1 258.1575 -1.74
263.1773 C20H23+ 1 263.1794 -8.22
264.1846 C20H24+ 1 264.1873 -9.98
265.157 C19H21O+ 1 265.1587 -6.38
265.1937 C20H25+ 1 265.1951 -5.3
266.166 C19H22O+ 1 266.1665 -2.13
266.2011 C20H26+ 1 266.2029 -6.69
267.173 C19H23O+ 1 267.1743 -4.88
267.2094 C20H27+ 1 267.2107 -4.96
268.1768 C18[13]CH23O+ 1 268.1782 -5.56
268.212 C19[13]CH27+ 1 268.2146 -9.63
269.1889 C19H25O+ 1 269.19 -4.11
270.1921 C18[13]CH25O+ 1 270.1939 -6.58
281.189 C20H25O+ 1 281.19 -3.49
282.1964 C20H26O+ 1 282.1978 -5.05
283.2025 C20H27O+ 1 283.2056 -11.12
284.2111 C20H28O+ 1 284.2135 -8.34
285.2199 C20H29O+ 1 285.2213 -4.97
286.2228 C19[13]CH29O+ 1 286.2252 -8.39
291.2099 C22H27+ 1 291.2107 -2.98
294.1963 C21H26O+ 1 294.1978 -5.12
295.1666 C20H23O2+ 1 295.1693 -8.84
303.2308 C20H31O2+ 1 303.2319 -3.46
307.2035 C22H27O+ 1 307.2056 -6.81
309.2199 C22H29O+ 1 309.2213 -4.46
310.1917 C21H26O2+ 1 310.1927 -3.36
310.2233 C21[13]CH29O+ 1 310.2252 -6.27
325.2153 C22H29O2+ 1 325.2162 -2.85
327.2322 C22H31O2+ 1 327.2319 1.1
PK$NUM_PEAK: 192
PK$PEAK: m/z int. rel.int.
115.0534 2716 10
117.0688 5712 22
119.0846 19380 77
120.0879 2640 10
121.064 4660 18
121.1 8720 34
123.0796 251048 999
124.0828 22000 87
128.0609 3860 15
129.068 6976 27
130.0762 3148 12
131.0842 24500 97
132.088 2992 11
133.0632 1744 6
133.1 34844 138
134.1039 5640 22
135.0792 9884 39
135.1156 9996 39
137.0947 57992 230
138.0981 4876 19
141.0682 3480 13
142.0761 5912 23
143.084 20880 83
144.09 5304 21
145.0998 61948 246
146.1034 8268 32
147.0788 5476 21
147.1153 55348 220
148.1187 5860 23
149.0941 7780 30
149.1304 5172 20
151.1102 4204 16
153.0684 1440 5
154.0752 1480 5
155.0838 9696 38
156.0916 7760 30
157.0994 32772 130
158.1043 5496 21
159.0783 4796 19
159.1153 41168 163
160.0858 2192 8
160.1195 6740 26
161.0944 16476 65
161.131 40116 159
162.0989 3108 12
162.1348 4596 18
163.1098 9528 37
163.1464 6460 25
165.0683 1296 5
167.0834 3576 14
168.0906 3360 13
169.0994 24136 96
170.1053 6140 24
171.1153 43780 174
172.0858 2116 8
172.1194 8432 33
173.094 9836 39
173.1309 58072 231
174.1009 2044 8
174.1355 10636 42
175.1102 35364 140
175.1468 81676 325
176.1136 5576 22
176.1498 11392 45
177.1256 13988 55
177.1606 1420 5
178.1288 1880 7
179.084 3712 14
180.0903 2076 8
181.0993 7940 31
182.1067 4496 17
183.1154 34144 135
184.1203 8464 33
185.0943 4764 18
185.1308 27092 107
186.1026 1404 5
186.1354 4964 19
187.1102 23940 95
187.1468 20040 79
188.1499 3216 12
189.1258 17652 70
189.1624 4308 17
190.1292 2772 11
191.1415 10724 42
192.1448 1368 5
193.1002 3760 14
194.1066 5232 20
195.115 12704 50
196.122 7200 28
197.1309 33152 131
198.1379 18684 74
199.1098 3392 13
199.1464 34032 135
200.1163 1480 5
200.1518 7452 29
201.1261 4888 19
201.1619 10136 40
202.1656 2144 8
203.1414 7808 31
203.178 3288 13
204.1449 1460 5
205.1571 5568 22
206.1065 1344 5
207.115 5328 21
208.1229 5612 22
209.1311 58948 234
210.136 19368 77
211.1099 2636 10
211.1464 49580 197
212.1516 11908 47
213.1257 7444 29
213.1621 13000 51
214.1338 83532 332
215.1402 36052 143
215.1774 2904 11
216.1447 5036 20
217.1564 5676 22
219.1155 1828 7
220.123 2264 9
221.1307 6792 27
222.139 7880 31
223.1467 29764 118
224.1544 111228 442
225.1261 3096 12
225.161 59776 237
226.131 1628 6
226.166 12060 47
227.141 3732 14
227.1782 19124 76
228.1478 1448 5
228.1817 4172 16
229.1573 3880 15
233.1299 1564 6
233.1518 1688 6
234.1391 6580 26
235.1454 7028 27
236.1533 4272 16
237.1259 1848 7
237.1619 9728 38
238.1322 1340 5
238.1678 5224 20
239.1411 6632 26
239.1778 6304 25
240.1477 1964 7
240.1818 2040 8
241.1569 8220 32
241.1932 2984 11
242.1616 2156 8
243.1728 3388 13
245.1895 1308 5
247.146 2164 8
248.1538 1768 7
249.1626 18012 71
250.1681 6520 25
251.1415 3412 13
251.1774 13804 54
252.1483 2788 11
252.1836 4772 18
253.1565 4640 18
254.1637 1796 7
255.173 3268 13
256.1789 1444 5
257.1522 5088 20
258.1571 1368 5
263.1773 2272 9
264.1846 3040 12
265.157 2728 10
265.1937 13960 55
266.166 3184 12
266.2011 19372 77
267.173 62808 249
267.2094 33668 133
268.1768 17088 67
268.212 8484 33
269.1889 14528 57
270.1921 3356 13
281.189 10304 41
282.1964 37628 149
283.2025 18960 75
284.2111 16100 64
285.2199 30952 123
286.2228 6208 24
291.2099 2244 8
294.1963 1332 5
295.1666 1616 6
303.2308 3520 14
307.2035 1992 7
309.2199 7132 28
310.1917 2824 11
310.2233 1716 6
325.2153 2892 11
327.2322 2740 10
//
