ACCESSION: MSBNK-Athens_Univ-AU281306
RECORD_TITLE: Medroxyprogesteroneacetate; LC-ESI-QTOF; MS2; CE: Ramp 23.3-35.0 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 Ramp 23.3-35.0 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$CHROMATOGRAPHY: RETENTION_TIME 10.954 min
AC$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 387.2527
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$SPLASH: splash10-00g1-2793000000-0e4e12891c5b1a7c6e25
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0537 C4H7+ 1 55.0542 -9.98
67.0534 C5H7+ 1 67.0542 -11.84
69.069 C5H9+ 1 69.0699 -12.51
79.0536 C6H7+ 1 79.0542 -8.41
81.0693 C6H9+ 1 81.0699 -7.1
83.0487 C5H7O+ 1 83.0491 -5.43
83.0854 C6H11+ 1 83.0855 -1.56
85.0641 C5H9O+ 1 85.0648 -8.65
91.0544 C7H7+ 1 91.0542 2.12
93.0695 C7H9+ 1 93.0699 -3.97
95.0489 C6H7O+ 1 95.0491 -2.98
95.0855 C7H11+ 1 95.0855 0.18
96.0886 C6[13]CH11+ 1 96.0894 -9.04
97.0651 C6H9O+ 1 97.0648 2.75
98.0685 C5[13]CH9O+ 1 98.0687 -2.16
99.0804 C6H11O+ 1 99.0804 -0.67
105.0705 C8H9+ 1 105.0699 6.05
107.0861 C8H11+ 1 107.0855 5.23
109.0656 C7H9O+ 1 109.0648 7.64
109.1018 C8H13+ 1 109.1012 5.75
111.0814 C7H11O+ 1 111.0804 8.49
117.0701 C9H9+ 1 117.0699 2.16
119.0857 C9H11+ 1 119.0855 1.11
121.0644 C8H9O+ 1 121.0648 -3.12
121.1009 C9H13+ 1 121.1012 -2.09
123.0806 C8H11O+ 1 123.0804 0.99
124.0836 C7[13]CH11O+ 1 124.0843 -5.7
129.0695 C10H9+ 1 129.0699 -2.61
131.0849 C10H11+ 1 131.0855 -5.11
133.1008 C10H13+ 1 133.1012 -2.57
134.1044 C9[13]CH13+ 1 134.1051 -4.87
135.08 C9H11O+ 1 135.0804 -3.01
135.1166 C10H15+ 1 135.1168 -1.98
137.0955 C9H13O+ 1 137.0961 -4.06
138.0985 C8[13]CH13O+ 1 138.1 -11.13
143.0847 C11H11+ 1 143.0855 -5.95
145.1005 C11H13+ 1 145.1012 -4.35
146.103 C10[13]CH13+ 1 146.1051 -14.21
147.0795 C10H11O+ 1 147.0804 -6.33
147.1158 C11H15+ 1 147.1168 -7.2
148.1194 C10[13]CH15+ 1 148.1207 -9.03
149.095 C10H13O+ 1 149.0961 -7.35
149.1313 C11H17+ 1 149.1325 -8.15
151.111 C10H15O+ 1 151.1117 -5.19
155.0841 C12H11+ 1 155.0855 -9.11
157.0997 C12H13+ 1 157.1012 -9.09
158.1044 C11[13]CH13+ 1 158.1051 -4.45
159.1156 C12H15+ 1 159.1168 -7.84
160.1204 C11[13]CH15+ 1 160.1207 -2.31
161.0948 C11H13O+ 1 161.0961 -7.98
161.1313 C12H17+ 1 161.1325 -7.45
162.1341 C11[13]CH17+ 1 162.1364 -13.96
163.1108 C11H15O+ 1 163.1117 -5.63
163.1471 C12H19+ 1 163.1481 -6.37
169.0998 C13H13+ 1 169.1012 -8.41
170.1042 C12[13]CH13+ 1 170.1051 -4.9
171.1155 C13H15+ 1 171.1168 -7.68
172.1192 C12[13]CH15+ 1 172.1207 -9.15
173.0943 C12H13O+ 1 173.0961 -10.11
173.1313 C13H17+ 1 173.1325 -6.9
174.1356 C12[13]CH17+ 1 174.1364 -4.5
175.1107 C12H15O+ 1 175.1117 -5.74
175.1471 C13H19+ 1 175.1481 -5.71
176.114 C11[13]CH15O+ 1 176.1156 -9.44
176.1503 C12[13]CH19+ 1 176.152 -9.96
177.1263 C12H17O+ 1 177.1274 -6.27
178.1307 C11[13]CH17O+ 1 178.1313 -3.31
181.1001 C14H13+ 1 181.1012 -5.72
183.1155 C14H15+ 1 183.1168 -7.23
184.1205 C13[13]CH15+ 1 184.1207 -1.04
185.0946 C13H13O+ 1 185.0961 -8.22
185.1309 C14H17+ 1 185.1325 -8.53
186.136 C13[13]CH17+ 1 186.1364 -1.93
187.1107 C13H15O+ 1 187.1117 -5.55
187.1468 C14H19+ 1 187.1481 -6.9
188.1143 C12[13]CH15O+ 1 188.1156 -7.36
188.1503 C13[13]CH19+ 1 188.152 -9.36
189.1262 C13H17O+ 1 189.1274 -6.35
189.1632 C14H21+ 1 189.1638 -2.96
190.1299 C12[13]CH17O+ 1 190.1313 -7.51
191.142 C13H19O+ 1 191.143 -5.5
192.146 C12[13]CH19O+ 1 192.1469 -4.88
195.1151 C15H15+ 1 195.1168 -8.72
197.1311 C15H17+ 1 197.1325 -6.85
198.138 C15H18+ 1 198.1403 -11.83
199.1102 C14H15O+ 1 199.1117 -7.84
199.147 C15H19+ 1 199.1481 -5.62
200.1512 C14[13]CH19+ 1 200.152 -4.26
201.1269 C14H17O+ 1 201.1274 -2.58
201.1629 C15H21+ 1 201.1638 -4.47
203.1418 C14H19O+ 1 203.143 -5.89
203.1778 C15H23+ 1 203.1794 -8.22
204.1459 C13[13]CH19O+ 1 204.1469 -5.06
205.1576 C14H21O+ 1 205.1587 -5.18
206.1613 C13[13]CH21O+ 1 206.1626 -6.14
207.1153 C16H15+ 1 207.1168 -7.54
209.1314 C16H17+ 1 209.1325 -5.11
210.137 C15[13]CH17+ 1 210.1364 2.78
211.1111 C15H15O+ 1 211.1117 -2.88
211.1472 C16H19+ 1 211.1481 -4.38
212.1518 C15[13]CH19+ 1 212.152 -1.18
213.1258 C15H17O+ 1 213.1274 -7.68
213.1627 C16H21+ 1 213.1638 -4.94
214.1345 C15H18O+ 1 214.1352 -3.31
215.1413 C15H19O+ 1 215.143 -8.32
215.1783 C16H23+ 1 215.1794 -5.27
216.1462 C14[13]CH19O+ 1 216.1469 -3.36
217.1578 C15H21O+ 1 217.1587 -3.91
218.1624 C14[13]CH21O+ 1 218.1626 -1.06
221.1311 C17H17+ 1 221.1325 -6.18
222.1377 C17H18+ 1 222.1403 -11.81
223.1473 C17H19+ 1 223.1481 -3.67
224.1553 C17H20+ 1 224.156 -3.01
225.1619 C17H21+ 1 225.1638 -8.3
226.1657 C16[13]CH21+ 1 226.1677 -8.81
227.1415 C16H19O+ 1 227.143 -6.63
227.1783 C17H23+ 1 227.1794 -4.85
228.182 C16[13]CH23+ 1 228.1833 -6.04
229.1571 C16H21O+ 1 229.1587 -6.93
231.1736 C16H23O+ 1 231.1743 -3.01
234.1388 C18H18+ 1 234.1403 -6.43
235.1472 C18H19+ 1 235.1481 -4.08
236.153 C18H20+ 1 236.156 -12.56
237.1634 C18H21+ 1 237.1638 -1.75
238.1676 C18H22+ 1 238.1716 -16.71
239.1428 C17H19O+ 1 239.143 -1.15
239.1782 C18H23+ 1 239.1794 -5.23
241.158 C17H21O+ 1 241.1587 -2.91
241.1927 C18H25+ 1 241.1951 -9.99
242.1619 C16[13]CH21O+ 1 242.1626 -3.04
243.1737 C17H23O+ 1 243.1743 -2.83
245.1892 C17H25O+ 1 245.19 -3.05
246.1931 C16[13]CH25O+ 1 246.1939 -3.31
249.1628 C19H21+ 1 249.1638 -3.99
250.1666 C18[13]CH21+ 1 250.1677 -4.27
251.1786 C19H23+ 1 251.1794 -3.43
252.1831 C18[13]CH23+ 1 252.1833 -1.03
253.1578 C18H21O+ 1 253.1587 -3.41
255.1736 C18H23O+ 1 255.1743 -2.78
256.177 C17[13]CH23O+ 1 256.1782 -4.85
257.1532 C17H21O2+ 1 257.1536 -1.74
257.1898 C18H25O+ 1 257.19 -0.68
258.1563 C16[13]CH21O2+ 1 258.1575 -4.68
263.1791 C20H23+ 1 263.1794 -1.4
264.1846 C20H24+ 1 264.1873 -10.08
265.1593 C19H21O+ 1 265.1587 2.41
265.1943 C20H25+ 1 265.1951 -3.08
266.2015 C20H26+ 1 266.2029 -5.18
267.1741 C19H23O+ 1 267.1743 -0.9
267.2105 C20H27+ 1 267.2107 -0.72
268.177 C18[13]CH23O+ 1 268.1782 -4.58
268.2135 C19[13]CH27+ 1 268.2146 -4.12
269.1887 C19H25O+ 1 269.19 -4.84
270.1925 C18[13]CH25O+ 1 270.1939 -5.28
281.1896 C20H25O+ 1 281.19 -1.53
282.1971 C20H26O+ 1 282.1978 -2.52
283.2044 C20H27O+ 1 283.2056 -4.34
284.2114 C20H28O+ 1 284.2135 -7.36
285.2213 C20H29O+ 1 285.2213 -0.04
286.2245 C19[13]CH29O+ 1 286.2252 -2.5
287.2267 C18[13]C2H29O+ 1 287.2286 -6.37
289.1962 C22H25+ 1 289.1951 3.95
291.2107 C22H27+ 1 291.2107 -0.01
292.2152 C22H28+ 1 292.2186 -11.54
303.2323 C20H31O2+ 1 303.2319 1.47
304.2356 C19[13]CH31O2+ 1 304.2358 -0.38
307.2053 C22H27O+ 1 307.2056 -1.17
308.2078 C21[13]CH27O+ 1 308.2095 -5.79
309.221 C22H29O+ 1 309.2213 -0.81
310.2249 C21[13]CH29O+ 1 310.2252 -0.84
325.2163 C22H29O2+ 1 325.2162 0.2
326.2193 C21[13]CH29O2+ 1 326.2201 -2.37
327.2325 C22H31O2+ 1 327.2319 1.97
328.2358 C21[13]CH31O2+ 1 328.2358 0.05
329.2371 C20[13]C2H31O2+ 1 329.2391 -6.27
345.2423 C22H33O3+ 1 345.2424 -0.34
385.2376 C24H33O4+ 1 385.2373 0.79
386.2394 C23[13]CH33O4+ 1 386.2412 -4.73
387.2534 C24H35O4+ 1 387.253 1.1
388.2561 C23[13]CH35O4+ 1 388.2569 -1.93
389.2606 C22[13]C2H35O4+ 1 389.2602 0.95
PK$NUM_PEAK: 181
PK$PEAK: m/z int. rel.int.
55.0537 1700 5
67.0534 4704 15
69.069 3576 11
79.0536 5616 18
81.0693 10996 36
83.0487 32316 106
83.0854 3044 10
85.0641 4000 13
91.0544 3200 10
93.0695 14036 46
95.0489 2532 8
95.0855 21116 69
96.0886 2016 6
97.0651 229616 756
98.0685 14580 48
99.0804 6804 22
105.0705 8060 26
107.0861 13024 42
109.0656 7116 23
109.1018 9664 31
111.0814 13352 44
117.0701 2260 7
119.0857 14752 48
121.0644 5552 18
121.1009 9908 32
123.0806 303104 999
124.0836 22568 74
129.0695 1932 6
131.0849 8392 27
133.1008 15308 50
134.1044 1756 5
135.08 6200 20
135.1166 6692 22
137.0955 36300 119
138.0985 3764 12
143.0847 6504 21
145.1005 24668 81
146.103 3040 10
147.0795 2048 6
147.1158 20568 67
148.1194 2488 8
149.095 3824 12
149.1313 3536 11
151.111 4372 14
155.0841 3140 10
157.0997 11028 36
158.1044 1640 5
159.1156 18636 61
160.1204 2964 9
161.0948 9196 30
161.1313 15436 50
162.1341 1764 5
163.1108 7252 23
163.1471 3848 12
169.0998 11552 38
170.1042 2112 6
171.1155 23568 77
172.1192 3636 11
173.0943 4708 15
173.1313 36120 119
174.1356 5056 16
175.1107 20728 68
175.1471 51020 168
176.114 3300 10
176.1503 6636 21
177.1263 11860 39
178.1307 1580 5
181.1001 2548 8
183.1155 12036 39
184.1205 2748 9
185.0946 1896 6
185.1309 11840 39
186.136 2568 8
187.1107 18756 61
187.1468 18044 59
188.1143 3408 11
188.1503 2380 7
189.1262 15628 51
189.1632 3248 10
190.1299 2736 9
191.142 7304 24
192.146 1692 5
195.1151 4216 13
197.1311 16548 54
198.138 5464 18
199.1102 1648 5
199.147 18232 60
200.1512 4740 15
201.1269 3712 12
201.1629 8692 28
203.1418 12148 40
203.1778 3824 12
204.1459 1816 5
205.1576 29912 98
206.1613 4168 13
207.1153 1916 6
209.1314 14596 48
210.137 4104 13
211.1111 1572 5
211.1472 19248 63
212.1518 4568 15
213.1258 5072 16
213.1627 8904 29
214.1345 38276 126
215.1413 26300 86
215.1783 2016 6
216.1462 4476 14
217.1578 12936 42
218.1624 1940 6
221.1311 2320 7
222.1377 1564 5
223.1473 14780 48
224.1553 59468 196
225.1619 41140 135
226.1657 7512 24
227.1415 4524 14
227.1783 15816 52
228.182 2532 8
229.1571 3708 12
231.1736 4976 16
234.1388 1760 5
235.1472 4000 13
236.153 1552 5
237.1634 6588 21
238.1676 2536 8
239.1428 6008 19
239.1782 4140 13
241.158 9348 30
241.1927 2172 7
242.1619 2492 8
243.1737 7712 25
245.1892 6452 21
246.1931 1712 5
249.1628 9980 32
250.1666 3364 11
251.1786 8812 29
252.1831 1944 6
253.1578 4200 13
255.1736 10344 34
256.177 2312 7
257.1532 26820 88
257.1898 1608 5
258.1563 6324 20
263.1791 3772 12
264.1846 2328 7
265.1593 2504 8
265.1943 25756 84
266.2015 18288 60
267.1741 69276 228
267.2105 68620 226
268.177 17356 57
268.2135 11524 37
269.1887 12824 42
270.1925 2296 7
281.1896 14708 48
282.1971 41524 136
283.2044 51128 168
284.2114 28348 93
285.2213 178344 587
286.2245 41896 138
287.2267 3296 10
289.1962 1616 5
291.2107 6268 20
292.2152 3176 10
303.2323 8716 28
304.2356 1684 5
307.2053 8320 27
308.2078 2124 7
309.221 49000 161
310.2249 12580 41
325.2163 47036 155
326.2193 12184 40
327.2325 176364 581
328.2358 51308 169
329.2371 4312 14
345.2423 3796 12
385.2376 11148 36
386.2394 2932 9
387.2534 73704 242
388.2561 20104 66
389.2606 2488 8
//
