ACCESSION: MSBNK-Athens_Univ-AU281405
RECORD_TITLE: Megestrol-17-acetate; LC-ESI-QTOF; MS2; CE: 50 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 2814
CH$NAME: Megestrol-17-acetate
CH$NAME: Megestrol acetate
CH$NAME: [(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H32O4
CH$EXACT_MASS: 384.2300595
CH$SMILES: CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)=O
CH$IUPAC: InChI=1S/C24H32O4/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/h12-13,18-20H,6-11H2,1-5H3/t18-,19+,20+,22-,23+,24+/m1/s1
CH$LINK: CAS
595-33-5
CH$LINK: KEGG
C08151
CH$LINK: LIPIDMAPS
LMST02030118
CH$LINK: PUBCHEM
CID:11683
CH$LINK: INCHIKEY
RQZAXGRLVPAYTJ-GQFGMJRRSA-N
CH$LINK: CHEMSPIDER
11192
CH$LINK: COMPTOX
DTXSID9040683
AC$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 50 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$CHROMATOGRAPHY: RETENTION_TIME 10.842 min
AC$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 385.2378
MS$FOCUSED_ION: PRECURSOR_M/Z 385.2373
MS$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$SPLASH: splash10-0avi-0790000000-7df2e492e0fbb2ff0158
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0543 C9H7+ 1 115.0542 0.49
117.069 C9H9+ 1 117.0699 -7.44
119.0848 C9H11+ 1 119.0855 -6.41
121.0639 C8H9O+ 1 121.0648 -7.1
121.1003 C9H13+ 1 121.1012 -6.94
123.08 C8H11O+ 1 123.0804 -3.31
128.0612 C10H8+ 1 128.0621 -6.81
129.0687 C10H9+ 1 129.0699 -9
130.076 C10H10+ 1 130.0777 -12.9
131.0847 C10H11+ 1 131.0855 -6.63
132.0895 C9[13]CH11+ 1 132.0894 0.62
133.0641 C9H9O+ 1 133.0648 -5.23
133.1003 C10H13+ 1 133.1012 -6.87
134.1041 C9[13]CH13+ 1 134.1051 -7.32
135.0792 C9H11O+ 1 135.0804 -8.85
135.1164 C10H15+ 1 135.1168 -3.02
137.0955 C9H13O+ 1 137.0961 -4.67
141.0687 C11H9+ 1 141.0699 -8.11
142.0764 C11H10+ 1 142.0777 -9.06
143.0843 C11H11+ 1 143.0855 -8.81
144.0909 C11H12+ 1 144.0934 -17.1
145.0637 C10H9O+ 1 145.0648 -7.21
145.1002 C11H13+ 1 145.1012 -6.48
146.0714 C10H10O+ 1 146.0726 -8.48
146.1045 C10[13]CH13+ 1 146.1051 -4.02
147.0794 C10H11O+ 1 147.0804 -6.81
147.1157 C11H15+ 1 147.1168 -7.43
149.095 C10H13O+ 1 149.0961 -7.35
152.0615 C12H8+ 1 152.0621 -3.42
153.0685 C12H9+ 1 153.0699 -9.07
154.0763 C12H10+ 1 154.0777 -9.06
155.0845 C12H11+ 1 155.0855 -6.81
156.0914 C12H12+ 1 156.0934 -12.26
157.0635 C11H9O+ 1 157.0648 -8.07
157.0999 C12H13+ 1 157.1012 -8.3
158.0712 C11H10O+ 1 158.0726 -8.72
158.1053 C11[13]CH13+ 1 158.1051 1.22
159.0791 C11H11O+ 1 159.0804 -8.43
159.1155 C12H15+ 1 159.1168 -8.23
160.0868 C11H12O+ 1 160.0883 -9.11
160.1208 C11[13]CH15+ 1 160.1207 0.14
161.0947 C11H13O+ 1 161.0961 -8.57
161.1311 C12H17+ 1 161.1325 -8.58
163.1101 C11H15O+ 1 163.1117 -10.3
165.0684 C13H9+ 1 165.0699 -8.97
166.0762 C13H10+ 1 166.0777 -9.22
167.0841 C13H11+ 1 167.0855 -8.33
168.0914 C13H12+ 1 168.0934 -11.33
169.1001 C13H13+ 1 169.1012 -6.65
170.1056 C12[13]CH13+ 1 170.1051 2.93
171.0793 C12H11O+ 1 171.0804 -6.51
171.1157 C13H15+ 1 171.1168 -6.32
172.0871 C12H12O+ 1 172.0883 -6.96
172.1208 C12[13]CH15+ 1 172.1207 0.24
173.0949 C12H13O+ 1 173.0961 -7.12
173.1312 C13H17+ 1 173.1325 -7.17
174.1009 C12H14O+ 1 174.1039 -17.18
174.136 C12[13]CH17+ 1 174.1364 -2.14
175.1108 C12H15O+ 1 175.1117 -5.18
176.114 C11[13]CH15O+ 1 176.1156 -9.3
178.0762 C14H10+ 1 178.0777 -8.16
179.0846 C14H11+ 1 179.0855 -5.41
180.0914 C14H12+ 1 180.0934 -10.84
181.1 C14H13+ 1 181.1012 -6.73
182.1071 C14H14+ 1 182.109 -10.26
183.1159 C14H15+ 1 183.1168 -5.31
184.1203 C13[13]CH15+ 1 184.1207 -2.31
185.0951 C13H13O+ 1 185.0961 -5.54
185.1314 C14H17+ 1 185.1325 -5.98
186.1006 C13H14O+ 1 186.1039 -17.79
186.1369 C13[13]CH17+ 1 186.1364 2.63
187.1108 C13H15O+ 1 187.1117 -5.27
187.1461 C14H19+ 1 187.1481 -10.6
188.115 C12[13]CH15O+ 1 188.1156 -3.34
189.126 C13H17O+ 1 189.1274 -7.41
191.0843 C15H11+ 1 191.0855 -6.18
192.0924 C15H12+ 1 192.0934 -5.16
193.1001 C15H13+ 1 193.1012 -5.7
194.108 C15H14+ 1 194.109 -4.91
195.1155 C15H15+ 1 195.1168 -6.94
196.1221 C15H16+ 1 196.1247 -12.89
197.0955 C14H13O+ 1 197.0961 -2.8
197.1317 C15H17+ 1 197.1325 -3.89
198.1021 C14H14O+ 1 198.1039 -9.18
198.1384 C15H18+ 1 198.1403 -9.5
199.1104 C14H15O+ 1 199.1117 -6.5
199.1471 C15H19+ 1 199.1481 -5.33
200.1167 C14H16O+ 1 200.1196 -14.11
200.1526 C15H20+ 1 200.156 -16.94
201.1261 C14H17O+ 1 201.1274 -6.37
205.1001 C16H13+ 1 205.1012 -5.31
206.1071 C16H14+ 1 206.109 -9.26
207.116 C16H15+ 1 207.1168 -4.04
208.1233 C16H16+ 1 208.1247 -6.7
209.1321 C16H17+ 1 209.1325 -1.77
210.1367 C15[13]CH17+ 1 210.1364 1.56
211.1113 C15H15O+ 1 211.1117 -1.96
211.1472 C16H19+ 1 211.1481 -4.25
212.1175 C15H16O+ 1 212.1196 -9.73
212.1511 C15[13]CH19+ 1 212.152 -4.4
213.1258 C15H17O+ 1 213.1274 -7.32
213.16 C16H21+ 1 213.1638 -17.55
215.1407 C15H19O+ 1 215.143 -10.83
219.1158 C17H15+ 1 219.1168 -4.88
220.1226 C17H16+ 1 220.1247 -9.2
221.1318 C17H17+ 1 221.1325 -2.86
222.1382 C17H18+ 1 222.1403 -9.5
223.1475 C17H19+ 1 223.1481 -2.88
224.1553 C17H20+ 1 224.156 -2.88
225.1271 C16H17O+ 1 225.1274 -1.5
225.1612 C17H21+ 1 225.1638 -11.28
226.133 C16H18O+ 1 226.1352 -9.97
226.1666 C16[13]CH21+ 1 226.1677 -4.87
227.1421 C16H19O+ 1 227.143 -4.12
228.149 C16H20O+ 1 228.1509 -8.03
233.1321 C18H17+ 1 233.1325 -1.45
234.1395 C18H18+ 1 234.1403 -3.36
235.1469 C18H19+ 1 235.1481 -5.19
236.1528 C18H20+ 1 236.156 -13.38
237.1266 C17H17O+ 1 237.1274 -3.34
237.1633 C18H21+ 1 237.1638 -2.19
238.1328 C17H18O+ 1 238.1352 -10.17
238.1684 C17[13]CH21+ 1 238.1677 3.19
239.1423 C17H19O+ 1 239.143 -3.07
239.1784 C18H23+ 1 239.1794 -4.25
240.1487 C16[13]CH19O+ 1 240.1469 7.46
241.1575 C17H21O+ 1 241.1587 -5.04
247.1464 C19H19+ 1 247.1481 -6.87
248.1539 C19H20+ 1 248.156 -8.22
249.1636 C19H21+ 1 249.1638 -0.69
250.1677 C18[13]CH21+ 1 250.1677 0.22
251.1427 C18H19O+ 1 251.143 -1.44
252.1483 C18H20O+ 1 252.1509 -10.33
253.1572 C18H21O+ 1 253.1587 -6.08
254.1628 C17[13]CH21O+ 1 254.1626 0.92
259.1479 C20H19+ 1 259.1481 -0.83
263.1793 C20H23+ 1 263.1794 -0.42
264.1863 C20H24+ 1 264.1873 -3.52
265.1582 C19H21O+ 1 265.1587 -1.8
265.1943 C20H25+ 1 265.1951 -3.01
266.1655 C19H22O+ 1 266.1665 -3.73
266.1989 C19[13]CH25+ 1 266.199 -0.27
267.1743 C19H23O+ 1 267.1743 -0.11
268.1775 C18[13]CH23O+ 1 268.1782 -2.93
269.1813 C17[13]C2H23O+ 1 269.1816 -1.14
277.1581 C20H21O+ 1 277.1587 -2.27
281.19 C20H25O+ 1 281.19 -0.14
282.1971 C20H26O+ 1 282.1978 -2.57
283.2016 C19[13]CH26O+ 1 283.2017 -0.46
295.1687 C20H23O2+ 1 295.1693 -1.77
PK$NUM_PEAK: 150
PK$PEAK: m/z int. rel.int.
115.0543 6364 14
117.069 6152 13
119.0848 15696 34
121.0639 6624 14
121.1003 4456 9
123.08 3448 7
128.0612 13360 29
129.0687 18056 40
130.076 8280 18
131.0847 24836 55
132.0895 3336 7
133.0641 5320 11
133.1003 40724 90
134.1041 5232 11
135.0792 6036 13
135.1164 4384 9
137.0955 5124 11
141.0687 16772 37
142.0764 26880 59
143.0843 30304 67
144.0909 7528 16
145.0637 8836 19
145.1002 44820 99
146.0714 3224 7
146.1045 6784 15
147.0794 7556 16
147.1157 17248 38
149.095 5444 12
152.0615 2628 5
153.0685 8440 18
154.0763 6796 15
155.0845 32388 71
156.0914 17000 37
157.0635 3288 7
157.0999 43832 97
158.0712 5980 13
158.1053 7196 15
159.0791 10520 23
159.1155 22608 50
160.0868 13784 30
160.1208 4544 10
161.0947 24280 53
161.1311 2712 6
163.1101 3948 8
165.0684 13532 30
166.0762 6740 14
167.0841 30132 66
168.0914 14756 32
169.1001 63520 140
170.1056 14764 32
171.0793 13188 29
171.1157 31752 70
172.0871 11968 26
172.1208 5964 13
173.0949 32520 72
173.1312 12528 27
174.1009 7660 16
174.136 2364 5
175.1108 67968 150
176.114 11156 24
178.0762 6276 13
179.0846 40060 88
180.0914 14452 32
181.1 33536 74
182.1071 18472 40
183.1159 107408 238
184.1203 21588 47
185.0951 10612 23
185.1314 23264 51
186.1006 4196 9
186.1369 5484 12
187.1108 54636 121
187.1461 3304 7
188.115 9256 20
189.126 7352 16
191.0843 3192 7
192.0924 6924 15
193.1001 34912 77
194.108 60248 133
195.1155 54460 120
196.1221 22392 49
197.0955 3720 8
197.1317 72760 161
198.1021 2832 6
198.1384 38484 85
199.1104 5832 12
199.1471 25896 57
200.1167 2372 5
200.1526 7292 16
201.1261 2960 6
205.1001 5424 12
206.1071 6976 15
207.116 27644 61
208.1233 31528 69
209.1321 450588 999
210.1367 92936 206
211.1113 14436 32
211.1472 115216 255
212.1175 6832 15
212.1511 24220 53
213.1258 5260 11
213.16 3952 8
215.1407 2764 6
219.1158 16228 35
220.1226 9476 21
221.1318 18524 41
222.1382 16292 36
223.1475 102644 227
224.1553 219600 486
225.1271 12060 26
225.1612 74056 164
226.133 6524 14
226.1666 12428 27
227.1421 3100 6
228.149 2688 5
233.1321 6356 14
234.1395 20964 46
235.1469 19968 44
236.1528 6708 14
237.1266 8508 18
237.1633 11388 25
238.1328 6120 13
238.1684 3628 8
239.1423 16856 37
239.1784 7804 17
240.1487 4888 10
241.1575 5276 11
247.1464 2744 6
248.1539 3040 6
249.1636 64976 144
250.1677 16876 37
251.1427 22108 49
252.1483 14080 31
253.1572 11828 26
254.1628 3804 8
259.1479 3276 7
263.1793 6244 13
264.1863 5264 11
265.1582 10308 22
265.1943 13348 29
266.1655 9720 21
266.1989 2456 5
267.1743 249852 553
268.1775 49732 110
269.1813 4848 10
277.1581 3984 8
281.19 15676 34
282.1971 34456 76
283.2016 10332 22
295.1687 4828 10
//
