ACCESSION: MSBNK-Athens_Univ-AU281403
RECORD_TITLE: Megestrol-17-acetate; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 10.848 min
AC$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$SPLASH: splash10-010r-0290000000-18061c4b850faf157a24
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0844 C9H11+ 1 119.0855 -9.67
121.0641 C8H9O+ 1 121.0648 -5.87
121.0999 C9H13+ 1 121.1012 -10.77
123.0798 C8H11O+ 1 123.0804 -5.31
131.0849 C10H11+ 1 131.0855 -5.07
133.1001 C10H13+ 1 133.1012 -7.82
134.1036 C9[13]CH13+ 1 134.1051 -10.88
135.0797 C9H11O+ 1 135.0804 -5.48
135.1161 C10H15+ 1 135.1168 -5.15
137.0949 C9H13O+ 1 137.0961 -8.4
143.084 C11H11+ 1 143.0855 -10.99
145.1002 C11H13+ 1 145.1012 -6.44
146.104 C10[13]CH13+ 1 146.1051 -7.1
147.0791 C10H11O+ 1 147.0804 -8.79
147.1159 C11H15+ 1 147.1168 -6.63
149.0948 C10H13O+ 1 149.0961 -8.65
151.1106 C10H15O+ 1 151.1117 -7.62
155.0843 C12H11+ 1 155.0855 -8.05
157.0998 C12H13+ 1 157.1012 -8.81
158.1039 C11[13]CH13+ 1 158.1051 -7.6
159.0787 C11H11O+ 1 159.0804 -10.72
159.1154 C12H15+ 1 159.1168 -9.2
160.12 C11[13]CH15+ 1 160.1207 -4.8
161.0947 C11H13O+ 1 161.0961 -8.36
161.1312 C12H17+ 1 161.1325 -8.11
162.0995 C10[13]CH13O+ 1 162.1 -2.99
163.1105 C11H15O+ 1 163.1117 -7.84
169.1 C13H13+ 1 169.1012 -7.14
170.1038 C12[13]CH13+ 1 170.1051 -7.3
171.0788 C12H11O+ 1 171.0804 -9.86
171.1156 C13H15+ 1 171.1168 -7.01
172.119 C12[13]CH15+ 1 172.1207 -9.77
173.0949 C12H13O+ 1 173.0961 -7.09
173.1313 C13H17+ 1 173.1325 -7
174.0997 C11[13]CH13O+ 1 174.1 -1.67
175.1107 C12H15O+ 1 175.1117 -6.05
176.1139 C11[13]CH15O+ 1 176.1156 -10.02
177.1259 C12H17O+ 1 177.1274 -8.34
181.1005 C14H13+ 1 181.1012 -3.97
183.1157 C14H15+ 1 183.1168 -6.27
184.1202 C13[13]CH15+ 1 184.1207 -3.12
185.0949 C13H13O+ 1 185.0961 -6.27
185.1316 C14H17+ 1 185.1325 -4.58
186.1366 C14H18+ 1 186.1403 -19.73
187.1108 C13H15O+ 1 187.1117 -5.25
188.1145 C12[13]CH15O+ 1 188.1156 -5.84
189.1263 C13H17O+ 1 189.1274 -5.93
190.1302 C12[13]CH17O+ 1 190.1313 -5.84
193.1007 C15H13+ 1 193.1012 -2.66
194.1078 C15H14+ 1 194.109 -6.37
195.1156 C15H15+ 1 195.1168 -6.36
196.1218 C15H16+ 1 196.1247 -14.36
197.1315 C15H17+ 1 197.1325 -5.15
198.1387 C15H18+ 1 198.1403 -8.12
199.1107 C14H15O+ 1 199.1117 -5.22
199.1467 C15H19+ 1 199.1481 -7.18
200.1533 C15H20+ 1 200.156 -13.25
201.1266 C14H17O+ 1 201.1274 -4.02
201.1618 C15H21+ 1 201.1638 -9.76
207.1156 C16H15+ 1 207.1168 -6.15
208.1231 C16H16+ 1 208.1247 -7.43
209.1314 C16H17+ 1 209.1325 -4.94
210.1368 C16H18+ 1 210.1403 -16.5
211.11 C15H15O+ 1 211.1117 -8.33
211.1471 C16H19+ 1 211.1481 -4.84
212.1518 C15[13]CH19+ 1 212.152 -0.97
213.1262 C15H17O+ 1 213.1274 -5.59
213.162 C16H21+ 1 213.1638 -8.38
215.1421 C15H19O+ 1 215.143 -4.34
219.1163 C17H15+ 1 219.1168 -2.42
221.1311 C17H17+ 1 221.1325 -6.15
222.1383 C17H18+ 1 222.1403 -8.88
223.1475 C17H19+ 1 223.1481 -2.84
224.1554 C17H20+ 1 224.156 -2.33
225.1615 C17H21+ 1 225.1638 -10.27
226.1656 C16[13]CH21+ 1 226.1677 -9.13
227.1419 C16H19O+ 1 227.143 -4.91
229.1581 C16H21O+ 1 229.1587 -2.49
231.1369 C15H19O2+ 1 231.138 -4.42
233.1315 C18H17+ 1 233.1325 -4.24
234.1395 C18H18+ 1 234.1403 -3.29
235.1468 C18H19+ 1 235.1481 -5.73
236.1528 C18H20+ 1 236.156 -13.15
237.1269 C17H17O+ 1 237.1274 -2.25
237.163 C18H21+ 1 237.1638 -3.39
238.1669 C17[13]CH21+ 1 238.1677 -3.46
239.1423 C17H19O+ 1 239.143 -3.09
239.1784 C18H23+ 1 239.1794 -4.42
240.148 C16[13]CH19O+ 1 240.1469 4.32
241.158 C17H21O+ 1 241.1587 -2.73
242.1612 C16[13]CH21O+ 1 242.1626 -5.87
243.1737 C17H23O+ 1 243.1743 -2.7
247.1473 C19H19+ 1 247.1481 -3.18
248.1538 C19H20+ 1 248.156 -8.69
249.1633 C19H21+ 1 249.1638 -2.09
250.168 C18[13]CH21+ 1 250.1677 1.15
251.1423 C18H19O+ 1 251.143 -3.09
252.1486 C18H20O+ 1 252.1509 -8.87
253.1579 C18H21O+ 1 253.1587 -3
255.1739 C18H23O+ 1 255.1743 -1.59
256.1773 C17[13]CH23O+ 1 256.1782 -3.81
263.1782 C20H23+ 1 263.1794 -4.76
264.1856 C20H24+ 1 264.1873 -6.11
265.1583 C19H21O+ 1 265.1587 -1.53
265.1947 C20H25+ 1 265.1951 -1.61
266.165 C19H22O+ 1 266.1665 -5.68
266.198 C19[13]CH25+ 1 266.199 -3.82
267.174 C19H23O+ 1 267.1743 -1.14
268.1773 C18[13]CH23O+ 1 268.1782 -3.57
269.1806 C17[13]C2H23O+ 1 269.1816 -3.7
281.1897 C20H25O+ 1 281.19 -1.14
282.1974 C20H26O+ 1 282.1978 -1.4
283.2032 C20H27O+ 1 283.2056 -8.65
284.2076 C19[13]CH27O+ 1 284.2095 -6.85
289.1951 C22H25+ 1 289.1951 0.21
292.182 C21H24O+ 1 292.1822 -0.53
307.2053 C22H27O+ 1 307.2056 -1.15
308.2089 C21[13]CH27O+ 1 308.2095 -2
310.1915 C21H26O2+ 1 310.1927 -4.03
325.2162 C22H29O2+ 1 325.2162 -0.09
326.2193 C21[13]CH29O2+ 1 326.2201 -2.41
327.2221 C20[13]C2H29O2+ 1 327.2235 -4.24
385.2371 C24H33O4+ 1 385.2373 -0.62
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
119.0844 5804 7
121.0641 11220 15
121.0999 6860 9
123.0798 3840 5
131.0849 6832 9
133.1001 38300 51
134.1036 4548 6
135.0797 6932 9
135.1161 6192 8
137.0949 9716 13
143.084 8252 11
145.1002 25844 35
146.104 4092 5
147.0791 6440 8
147.1159 14816 20
149.0948 12016 16
151.1106 10936 14
155.0843 7848 10
157.0998 29752 40
158.1039 4052 5
159.0787 5072 6
159.1154 22900 31
160.12 4080 5
161.0947 43028 58
161.1312 4508 6
162.0995 6276 8
163.1105 9444 12
169.1 39252 53
170.1038 5508 7
171.0788 4048 5
171.1156 28552 38
172.119 4188 5
173.0949 26344 35
173.1313 14276 19
174.0997 4488 6
175.1107 116368 157
176.1139 13412 18
177.1259 6080 8
181.1005 8256 11
183.1157 72856 98
184.1202 10932 14
185.0949 12336 16
185.1316 15180 20
186.1366 4220 5
187.1108 95972 130
188.1145 13680 18
189.1263 30048 40
190.1302 3992 5
193.1007 5108 6
194.1078 4276 5
195.1156 16820 22
196.1218 6436 8
197.1315 34624 46
198.1387 32912 44
199.1107 5692 7
199.1467 25580 34
200.1533 10216 13
201.1266 10436 14
201.1618 5540 7
207.1156 8168 11
208.1231 5144 6
209.1314 67588 91
210.1368 19916 26
211.11 5544 7
211.1471 83412 113
212.1518 20008 27
213.1262 11308 15
213.162 11236 15
215.1421 17700 23
219.1163 4036 5
221.1311 8904 12
222.1383 6740 9
223.1475 99032 134
224.1554 737260 999
225.1615 237760 322
226.1656 30628 41
227.1419 7544 10
229.1581 7604 10
231.1369 3852 5
233.1315 4268 5
234.1395 13768 18
235.1468 12984 17
236.1528 4936 6
237.1269 5152 6
237.163 36592 49
238.1669 7756 10
239.1423 15380 20
239.1784 7820 10
240.148 4052 5
241.158 65272 88
242.1612 13260 17
243.1737 12452 16
247.1473 8696 11
248.1538 4516 6
249.1633 64008 86
250.168 17244 23
251.1423 7588 10
252.1486 5360 7
253.1579 12560 17
255.1739 46468 62
256.1773 10716 14
263.1782 17816 24
264.1856 19652 26
265.1583 15836 21
265.1947 132500 179
266.165 11660 15
266.198 28532 38
267.174 551744 747
268.1773 93736 127
269.1806 7168 9
281.1897 98640 133
282.1974 417736 566
283.2032 157588 213
284.2076 22880 31
289.1951 12072 16
292.182 4280 5
307.2053 59772 80
308.2089 15808 21
310.1915 7552 10
325.2162 163388 221
326.2193 40600 55
327.2221 5004 6
385.2371 7156 9
//
