ACCESSION: MSBNK-Athens_Univ-AU281406
RECORD_TITLE: Megestrol-17-acetate; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 10.854 min
AC$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 385.2382
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$SPLASH: splash10-01e9-0291000000-484363db15605ea7ef2f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0485 C3H7O+ 1 59.0491 -11.29
67.0538 C5H7+ 1 67.0542 -6.41
79.0538 C6H7+ 1 79.0542 -5.19
81.0694 C6H9+ 1 81.0699 -6.18
83.0486 C5H7O+ 1 83.0491 -6.64
85.0642 C5H9O+ 1 85.0648 -6.75
91.0542 C7H7+ 1 91.0542 -0.77
93.0699 C7H9+ 1 93.0699 0.42
95.0855 C7H11+ 1 95.0855 -0.75
97.065 C6H9O+ 1 97.0648 2
99.0804 C6H11O+ 1 99.0804 -0.08
105.07 C8H9+ 1 105.0699 1.64
107.0858 C8H11+ 1 107.0855 2.67
109.0658 C7H9O+ 1 109.0648 9.66
109.1021 C8H13+ 1 109.1012 8.16
111.0809 C7H11O+ 1 111.0804 4.15
119.0855 C9H11+ 1 119.0855 0.19
121.065 C8H9O+ 1 121.0648 1.56
121.1011 C9H13+ 1 121.1012 -0.24
123.0801 C8H11O+ 1 123.0804 -2.67
123.1172 C9H15+ 1 123.1168 3.31
129.0691 C10H9+ 1 129.0699 -5.99
131.0852 C10H11+ 1 131.0855 -2.35
133.1009 C10H13+ 1 133.1012 -1.79
134.1045 C9[13]CH13+ 1 134.1051 -4.04
135.0801 C9H11O+ 1 135.0804 -2.4
135.1164 C10H15+ 1 135.1168 -3.41
137.0956 C9H13O+ 1 137.0961 -3.26
143.0847 C11H11+ 1 143.0855 -5.86
145.1005 C11H13+ 1 145.1012 -4.62
147.0797 C10H11O+ 1 147.0804 -5.13
147.1161 C11H15+ 1 147.1168 -5.18
149.0956 C10H13O+ 1 149.0961 -3.27
151.1109 C10H15O+ 1 151.1117 -5.68
155.0843 C12H11+ 1 155.0855 -8
157.1002 C12H13+ 1 157.1012 -5.96
158.1042 C11[13]CH13+ 1 158.1051 -5.36
159.0794 C11H11O+ 1 159.0804 -6.39
159.1157 C12H15+ 1 159.1168 -7.22
161.0951 C11H13O+ 1 161.0961 -6.11
161.1316 C12H17+ 1 161.1325 -5.3
162.0997 C10[13]CH13O+ 1 162.1 -2
163.1103 C11H15O+ 1 163.1117 -8.81
169.1003 C13H13+ 1 169.1012 -5.38
170.1047 C12[13]CH13+ 1 170.1051 -2.23
171.0792 C12H11O+ 1 171.0804 -7.03
171.1157 C13H15+ 1 171.1168 -6.3
172.1193 C12[13]CH15+ 1 172.1207 -8.44
173.0949 C12H13O+ 1 173.0961 -6.69
173.1314 C13H17+ 1 173.1325 -6.35
175.111 C12H15O+ 1 175.1117 -4.43
176.114 C11[13]CH15O+ 1 176.1156 -9.41
177.126 C12H17O+ 1 177.1274 -7.68
181.0999 C14H13+ 1 181.1012 -7.18
183.116 C14H15+ 1 183.1168 -4.72
184.1198 C13[13]CH15+ 1 184.1207 -4.79
185.0951 C13H13O+ 1 185.0961 -5.24
185.1317 C14H17+ 1 185.1325 -4.32
187.1108 C13H15O+ 1 187.1117 -4.81
188.1148 C12[13]CH15O+ 1 188.1156 -4.33
189.1266 C13H17O+ 1 189.1274 -4.14
190.1309 C12[13]CH17O+ 1 190.1313 -2.18
193.0995 C15H13+ 1 193.1012 -8.81
194.1078 C15H14+ 1 194.109 -6.01
195.1159 C15H15+ 1 195.1168 -4.57
196.1234 C15H16+ 1 196.1247 -6.46
197.1319 C15H17+ 1 197.1325 -2.85
198.1392 C15H18+ 1 198.1403 -5.69
199.1118 C14H15O+ 1 199.1117 0.32
199.1467 C15H19+ 1 199.1481 -7.39
200.1534 C15H20+ 1 200.156 -12.93
201.1263 C14H17O+ 1 201.1274 -5.55
201.1612 C15H21+ 1 201.1638 -12.63
207.116 C16H15+ 1 207.1168 -3.82
208.124 C16H16+ 1 208.1247 -3.29
209.1321 C16H17+ 1 209.1325 -1.62
210.1373 C15[13]CH17+ 1 210.1364 4.31
211.1106 C15H15O+ 1 211.1117 -5.23
211.1476 C16H19+ 1 211.1481 -2.45
212.1524 C15[13]CH19+ 1 212.152 1.58
213.1261 C15H17O+ 1 213.1274 -6.19
213.1619 C16H21+ 1 213.1638 -8.71
215.1418 C15H19O+ 1 215.143 -5.87
216.1456 C14[13]CH19O+ 1 216.1469 -6.06
219.116 C17H15+ 1 219.1168 -3.56
221.1321 C17H17+ 1 221.1325 -1.63
222.1395 C17H18+ 1 222.1403 -3.8
223.1479 C17H19+ 1 223.1481 -1.14
224.1556 C17H20+ 1 224.156 -1.49
225.1619 C17H21+ 1 225.1638 -8.21
226.1663 C16[13]CH21+ 1 226.1677 -6.21
227.1419 C16H19O+ 1 227.143 -5.1
229.1577 C16H21O+ 1 229.1587 -4.51
231.1372 C15H19O2+ 1 231.138 -3.07
233.1306 C18H17+ 1 233.1325 -7.89
234.1394 C18H18+ 1 234.1403 -3.89
235.1469 C18H19+ 1 235.1481 -5.36
236.1542 C17[13]CH19+ 1 236.152 9.08
237.1272 C17H17O+ 1 237.1274 -0.86
237.1632 C18H21+ 1 237.1638 -2.36
238.1677 C17[13]CH21+ 1 238.1677 0.03
239.1425 C17H19O+ 1 239.143 -2.36
239.1792 C18H23+ 1 239.1794 -1.09
240.1481 C16[13]CH19O+ 1 240.1469 4.85
241.1583 C17H21O+ 1 241.1587 -1.43
242.1618 C16[13]CH21O+ 1 242.1626 -3.23
243.1735 C17H23O+ 1 243.1743 -3.53
247.1475 C19H19+ 1 247.1481 -2.71
248.154 C19H20+ 1 248.156 -7.97
249.1637 C19H21+ 1 249.1638 -0.32
250.1683 C18[13]CH21+ 1 250.1677 2.28
251.143 C18H19O+ 1 251.143 -0.09
252.1497 C18H20O+ 1 252.1509 -4.55
253.1579 C18H21O+ 1 253.1587 -3.22
254.1622 C17[13]CH21O+ 1 254.1626 -1.66
255.1744 C18H23O+ 1 255.1743 0.05
256.1776 C17[13]CH23O+ 1 256.1782 -2.38
263.1796 C20H23+ 1 263.1794 0.47
264.1865 C20H24+ 1 264.1873 -2.77
265.1582 C19H21O+ 1 265.1587 -1.68
265.1953 C20H25+ 1 265.1951 0.67
266.1654 C19H22O+ 1 266.1665 -4.12
266.199 C19[13]CH25+ 1 266.199 -0.05
267.1746 C19H23O+ 1 267.1743 0.85
268.1778 C18[13]CH23O+ 1 268.1782 -1.64
269.1808 C17[13]C2H23O+ 1 269.1816 -3.14
279.1745 C20H23O+ 1 279.1743 0.67
281.1903 C20H25O+ 1 281.19 1.09
282.1979 C20H26O+ 1 282.1978 0.13
283.2041 C20H27O+ 1 283.2056 -5.54
284.2083 C19[13]CH27O+ 1 284.2095 -4.35
289.1956 C22H25+ 1 289.1951 1.74
290.1983 C21[13]CH25+ 1 290.199 -2.48
292.1828 C21H24O+ 1 292.1822 2.31
307.2061 C22H27O+ 1 307.2056 1.58
308.2097 C21[13]CH27O+ 1 308.2095 0.45
310.1935 C21H26O2+ 1 310.1927 2.46
325.2169 C22H29O2+ 1 325.2162 2.17
326.2204 C21[13]CH29O2+ 1 326.2201 0.89
327.2239 C20[13]C2H29O2+ 1 327.2235 1.26
385.2387 C24H33O4+ 1 385.2373 3.51
386.2412 C23[13]CH33O4+ 1 386.2412 -0.04
PK$NUM_PEAK: 142
PK$PEAK: m/z int. rel.int.
59.0485 2340 5
67.0538 2964 7
79.0538 3156 7
81.0694 7228 17
83.0486 16612 40
85.0642 5372 13
91.0542 3892 9
93.0699 10900 26
95.0855 7892 19
97.065 30132 73
99.0804 8944 21
105.07 6140 15
107.0858 12072 29
109.0658 2232 5
109.1021 9952 24
111.0809 4760 11
119.0855 10736 26
121.065 13760 33
121.1011 10240 25
123.0801 5208 12
123.1172 2216 5
129.0691 2224 5
131.0852 6284 15
133.1009 24724 60
134.1045 3328 8
135.0801 4432 10
135.1164 4376 10
137.0956 5212 12
143.0847 5120 12
145.1005 15104 36
147.0797 3952 9
147.1161 8416 20
149.0956 8316 20
151.1109 5936 14
155.0843 4700 11
157.1002 14668 35
158.1042 2268 5
159.0794 2828 6
159.1157 11584 28
161.0951 21944 53
161.1316 2976 7
162.0997 3116 7
163.1103 4896 11
169.1003 21540 52
170.1047 2888 7
171.0792 2592 6
171.1157 14932 36
172.1193 2080 5
173.0949 12644 30
173.1314 7696 18
175.111 59204 144
176.114 6456 15
177.126 4384 10
181.0999 3860 9
183.116 38452 94
184.1198 5144 12
185.0951 7096 17
185.1317 7640 18
187.1108 49752 121
188.1148 8464 20
189.1266 14996 36
190.1309 2196 5
193.0995 3144 7
194.1078 2556 6
195.1159 9708 23
196.1234 3828 9
197.1319 18952 46
198.1392 19780 48
199.1118 2744 6
199.1467 14724 36
200.1534 4544 11
201.1263 6472 15
201.1612 2560 6
207.116 4968 12
208.124 4876 11
209.1321 47732 116
210.1373 12760 31
211.1106 3292 8
211.1476 50896 124
212.1524 10680 26
213.1261 6936 16
213.1619 6972 17
215.1418 9508 23
216.1456 2044 5
219.116 2144 5
221.1321 4932 12
222.1395 5848 14
223.1479 53620 131
224.1556 326720 799
225.1619 131396 321
226.1663 17964 43
227.1419 4376 10
229.1577 3368 8
231.1372 2340 5
233.1306 2388 5
234.1394 8740 21
235.1469 7616 18
236.1542 2304 5
237.1272 3484 8
237.1632 22420 54
238.1677 4476 10
239.1425 9332 22
239.1792 3836 9
240.1481 2424 5
241.1583 35680 87
242.1618 6248 15
243.1735 8064 19
247.1475 5484 13
248.154 2676 6
249.1637 41000 100
250.1683 11732 28
251.143 4676 11
252.1497 3480 8
253.1579 7600 18
254.1622 2264 5
255.1744 44076 107
256.1776 8324 20
263.1796 12372 30
264.1865 12080 29
265.1582 10252 25
265.1953 98472 241
266.1654 6416 15
266.199 21080 51
267.1746 408024 999
268.1778 88044 215
269.1808 6808 16
279.1745 2172 5
281.1903 61680 151
282.1979 213716 523
283.2041 102108 249
284.2083 15136 37
289.1956 9868 24
290.1983 2288 5
292.1828 2092 5
307.2061 49636 121
308.2097 12328 30
310.1935 5036 12
325.2169 230224 563
326.2204 60668 148
327.2239 5368 13
385.2387 53892 131
386.2412 16676 40
//
