ACCESSION: MSBNK-Athens_Univ-AU281404
RECORD_TITLE: Megestrol-17-acetate; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 10.847 min
AC$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 385.237
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$SPLASH: splash10-00di-0490000000-305a556f70372d2e4035
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
117.0696 C9H9+ 1 117.0699 -2.46
119.0847 C9H11+ 1 119.0855 -6.82
121.0637 C8H9O+ 1 121.0648 -9.39
121.1004 C9H13+ 1 121.1012 -6.64
123.0785 C8H11O+ 1 123.0804 -16.05
128.0609 C10H8+ 1 128.0621 -8.63
129.0685 C10H9+ 1 129.0699 -10.3
131.0844 C10H11+ 1 131.0855 -8.97
133.1 C10H13+ 1 133.1012 -8.77
134.1037 C9[13]CH13+ 1 134.1051 -10.4
135.0795 C9H11O+ 1 135.0804 -6.63
135.1152 C10H15+ 1 135.1168 -11.67
137.0947 C9H13O+ 1 137.0961 -9.84
141.0688 C11H9+ 1 141.0699 -7.48
142.0761 C11H10+ 1 142.0777 -11.28
143.0841 C11H11+ 1 143.0855 -9.74
144.0905 C11H12+ 1 144.0934 -20.06
145.0629 C10H9O+ 1 145.0648 -12.77
145.0999 C11H13+ 1 145.1012 -9.05
146.1038 C10[13]CH13+ 1 146.1051 -9.03
147.0792 C10H11O+ 1 147.0804 -8.17
147.1153 C11H15+ 1 147.1168 -10.39
149.0944 C10H13O+ 1 149.0961 -11.22
151.1106 C10H15O+ 1 151.1117 -7.56
155.0839 C12H11+ 1 155.0855 -10.43
156.091 C12H12+ 1 156.0934 -14.77
157.0997 C12H13+ 1 157.1012 -9.23
158.1042 C11[13]CH13+ 1 158.1051 -5.64
159.0791 C11H11O+ 1 159.0804 -8.26
159.1154 C12H15+ 1 159.1168 -9.25
160.0864 C11H12O+ 1 160.0883 -11.86
160.1197 C11[13]CH15+ 1 160.1207 -6.74
161.0946 C11H13O+ 1 161.0961 -9.48
161.1311 C12H17+ 1 161.1325 -8.78
162.1002 C10[13]CH13O+ 1 162.1 1.52
163.1098 C11H15O+ 1 163.1117 -12.18
167.084 C13H11+ 1 167.0855 -9.15
168.091 C13H12+ 1 168.0934 -13.8
169.0997 C13H13+ 1 169.1012 -8.62
170.1051 C12[13]CH13+ 1 170.1051 -0.09
171.0791 C12H11O+ 1 171.0804 -7.63
171.1151 C13H15+ 1 171.1168 -10.37
172.0862 C12H12O+ 1 172.0883 -11.79
172.1206 C12[13]CH15+ 1 172.1207 -0.96
173.0946 C12H13O+ 1 173.0961 -8.72
173.131 C13H17+ 1 173.1325 -8.73
174.1007 C12H14O+ 1 174.1039 -18.2
175.1105 C12H15O+ 1 175.1117 -7.23
176.1139 C11[13]CH15O+ 1 176.1156 -10.13
177.1259 C12H17O+ 1 177.1274 -8.16
179.0836 C14H11+ 1 179.0855 -10.84
180.091 C14H12+ 1 180.0934 -13
181.0995 C14H13+ 1 181.1012 -9.2
182.1062 C14H14+ 1 182.109 -15.34
183.1157 C14H15+ 1 183.1168 -6.32
184.1198 C13[13]CH15+ 1 184.1207 -5.18
185.0944 C13H13O+ 1 185.0961 -9.25
185.1308 C14H17+ 1 185.1325 -9.13
186.1365 C13[13]CH17+ 1 186.1364 0.83
187.1105 C13H15O+ 1 187.1117 -6.7
187.146 C14H19+ 1 187.1481 -11.25
188.1146 C12[13]CH15O+ 1 188.1156 -5.4
189.1255 C13H17O+ 1 189.1274 -10.18
193.0994 C15H13+ 1 193.1012 -9.28
194.107 C15H14+ 1 194.109 -10.48
195.1153 C15H15+ 1 195.1168 -7.89
196.1218 C15H16+ 1 196.1247 -14.65
197.0945 C14H13O+ 1 197.0961 -8.26
197.131 C15H17+ 1 197.1325 -7.42
198.1382 C15H18+ 1 198.1403 -10.54
199.1101 C14H15O+ 1 199.1117 -8.17
199.146 C15H19+ 1 199.1481 -10.72
200.1527 C15H20+ 1 200.156 -16.35
201.1256 C14H17O+ 1 201.1274 -8.96
201.1619 C15H21+ 1 201.1638 -9.33
206.107 C16H14+ 1 206.109 -9.54
207.1154 C16H15+ 1 207.1168 -6.96
208.1228 C16H16+ 1 208.1247 -8.82
209.1314 C16H17+ 1 209.1325 -5.06
210.1364 C15[13]CH17+ 1 210.1364 0.21
211.1105 C15H15O+ 1 211.1117 -6.04
211.147 C16H19+ 1 211.1481 -5.25
212.1511 C15[13]CH19+ 1 212.152 -4.52
213.1257 C15H17O+ 1 213.1274 -8.1
213.161 C16H21+ 1 213.1638 -13.1
215.1415 C15H19O+ 1 215.143 -7.24
219.1156 C17H15+ 1 219.1168 -5.75
220.123 C17H16+ 1 220.1247 -7.48
221.1309 C17H17+ 1 221.1325 -7.19
222.1387 C17H18+ 1 222.1403 -7.43
223.147 C17H19+ 1 223.1481 -5.16
224.155 C17H20+ 1 224.156 -4.28
225.1263 C16H17O+ 1 225.1274 -4.63
225.1609 C16[13]CH20+ 1 225.1599 4.66
226.1326 C16H18O+ 1 226.1352 -11.35
227.1414 C16H19O+ 1 227.143 -7.24
233.1312 C18H17+ 1 233.1325 -5.57
234.1388 C18H18+ 1 234.1403 -6.41
235.1461 C18H19+ 1 235.1481 -8.82
236.1537 C18H20+ 1 236.156 -9.73
237.1257 C17H17O+ 1 237.1274 -7.25
237.1626 C18H21+ 1 237.1638 -5.05
238.1338 C17H18O+ 1 238.1352 -6.06
238.1673 C17[13]CH21+ 1 238.1677 -1.58
239.1415 C17H19O+ 1 239.143 -6.54
239.1782 C18H23+ 1 239.1794 -5.06
240.1478 C17H20O+ 1 240.1509 -12.75
241.1571 C17H21O+ 1 241.1587 -6.61
242.162 C16[13]CH21O+ 1 242.1626 -2.59
247.1467 C19H19+ 1 247.1481 -5.95
248.1544 C19H20+ 1 248.156 -6.18
249.1627 C19H21+ 1 249.1638 -4.44
250.1677 C18[13]CH21+ 1 250.1677 0
251.1415 C18H19O+ 1 251.143 -6.06
251.1733 C19H23+ 1 251.1794 -24.4
252.1483 C18H20O+ 1 252.1509 -10.37
253.1569 C18H21O+ 1 253.1587 -7.1
254.1631 C18H22O+ 1 254.1665 -13.37
255.172 C18H23O+ 1 255.1743 -9.06
263.1784 C20H23+ 1 263.1794 -4.01
264.1858 C20H24+ 1 264.1873 -5.62
265.1569 C19H21O+ 1 265.1587 -6.87
265.1936 C20H25+ 1 265.1951 -5.49
266.1649 C19H22O+ 1 266.1665 -6.16
266.1978 C19[13]CH25+ 1 266.199 -4.55
267.1735 C19H23O+ 1 267.1743 -3.12
268.1769 C18[13]CH23O+ 1 268.1782 -5
269.1807 C17[13]C2H23O+ 1 269.1816 -3.33
274.1711 C21H22+ 1 274.1716 -2
281.1893 C20H25O+ 1 281.19 -2.3
282.1969 C20H26O+ 1 282.1978 -3.35
283.2016 C19[13]CH26O+ 1 283.2017 -0.29
292.1807 C21H24O+ 1 292.1822 -5.09
295.1684 C20H23O2+ 1 295.1693 -2.89
307.2045 C22H27O+ 1 307.2056 -3.67
310.1921 C21H26O2+ 1 310.1927 -2.14
325.2153 C22H29O2+ 1 325.2162 -2.77
326.2179 C21[13]CH29O2+ 1 326.2201 -6.9
PK$NUM_PEAK: 138
PK$PEAK: m/z int. rel.int.
117.0696 3780 6
119.0847 12236 19
121.0637 9332 14
121.1004 8264 13
123.0785 5556 8
128.0609 5496 8
129.0685 9252 14
131.0844 16420 26
133.1 45684 72
134.1037 6440 10
135.0795 6872 10
135.1152 6936 11
137.0947 9408 14
141.0688 7280 11
142.0761 12796 20
143.0841 18196 28
144.0905 4772 7
145.0629 4884 7
145.0999 37496 59
146.1038 5520 8
147.0792 7188 11
147.1153 20788 33
149.0944 9052 14
151.1106 4356 6
155.0839 14536 23
156.091 8044 12
157.0997 47080 74
158.1042 5612 8
159.0791 9408 14
159.1154 27236 43
160.0864 6292 10
160.1197 5536 8
161.0946 37608 59
161.1311 5224 8
162.1002 7552 12
163.1098 7088 11
167.084 9660 15
168.091 5340 8
169.0997 54812 87
170.1051 9912 15
171.0791 8324 13
171.1151 37912 60
172.0862 5816 9
172.1206 6768 10
173.0946 27096 43
173.131 16524 26
174.1007 8568 13
175.1105 116148 184
176.1139 15752 25
177.1259 3292 5
179.0836 10932 17
180.091 4544 7
181.0995 19828 31
182.1062 8892 14
183.1157 92660 147
184.1198 15024 23
185.0944 11844 18
185.1308 25664 40
186.1365 5636 8
187.1105 80940 128
187.146 4692 7
188.1146 13100 20
189.1255 19268 30
193.0994 13572 21
194.107 17908 28
195.1153 32228 51
196.1218 13152 20
197.0945 3228 5
197.131 58748 93
198.1382 52688 83
199.1101 6244 9
199.146 35580 56
200.1527 11108 17
201.1256 6848 10
201.1619 5564 8
206.107 3248 5
207.1154 16008 25
208.1228 20040 31
209.1314 255400 406
210.1364 53356 84
211.1105 8096 12
211.147 147828 235
212.1511 30780 49
213.1257 7476 11
213.161 9628 15
215.1415 9580 15
219.1156 7840 12
220.123 5712 9
221.1309 15916 25
222.1387 17508 27
223.147 107164 170
224.155 627260 999
225.1263 10296 16
225.1609 187380 298
226.1326 4468 7
227.1414 5392 8
233.1312 4324 6
234.1388 24476 38
235.1461 21104 33
236.1537 7916 12
237.1257 4900 7
237.1626 22508 35
238.1338 3220 5
238.1673 7272 11
239.1415 14092 22
239.1782 8880 14
240.1478 5476 8
241.1571 21496 34
242.162 5320 8
247.1467 5504 8
248.1544 5508 8
249.1627 67812 108
250.1677 20836 33
251.1415 14976 23
251.1733 3324 5
252.1483 9952 15
253.1569 10824 17
254.1631 4844 7
255.172 7480 11
263.1784 10100 16
264.1858 15116 24
265.1569 11292 17
265.1936 42044 66
266.1649 11816 18
266.1978 7980 12
267.1735 335132 533
268.1769 64468 102
269.1807 6120 9
274.1711 3228 5
281.1893 48792 77
282.1969 188648 300
283.2016 55532 88
292.1807 4092 6
295.1684 5248 8
307.2045 10940 17
310.1921 8624 13
325.2153 13108 20
326.2179 3784 6
//
