ACCESSION: MSBNK-CASMI_2016-SM875001
RECORD_TITLE: Megestrol-17-acetate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8750
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: 384.23006
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: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.354 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 385.2369
MS$FOCUSED_ION: PRECURSOR_M/Z 385.2373
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-00n0-0497000000-046272fbcad7d1d41298
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0545 C4H7+ 1 55.0542 4.16
57.07 C4H9+ 1 57.0699 2.95
59.0493 C3H7O+ 1 59.0491 2.57
67.0543 C5H7+ 1 67.0542 1.75
69.0699 C5H9+ 1 69.0699 0.73
71.0492 C4H7O+ 1 71.0491 0.98
79.0543 C6H7+ 1 79.0542 0.72
81.0699 C6H9+ 1 81.0699 0.18
83.0491 C5H7O+ 1 83.0491 -0.21
85.0648 C5H9O+ 1 85.0648 0.5
91.0543 C7H7+ 1 91.0542 0.58
93.0699 C7H9+ 1 93.0699 -0.04
95.0855 C7H11+ 1 95.0855 0.19
97.0648 C6H9O+ 1 97.0648 -0.21
99.0804 C6H11O+ 1 99.0804 -0.06
105.0699 C8H9+ 1 105.0699 -0.24
107.0855 C8H11+ 1 107.0855 -0.37
109.0648 C7H9O+ 1 109.0648 -0.21
109.1012 C8H13+ 1 109.1012 -0.07
111.0804 C7H11O+ 1 111.0804 -0.81
113.0598 C6H9O2+ 1 113.0597 0.77
117.0698 C9H9+ 1 117.0699 -0.57
119.0855 C9H11+ 1 119.0855 -0.23
121.0648 C8H9O+ 1 121.0648 -0.14
121.1013 C9H13+ 1 121.1012 0.61
123.0805 C8H11O+ 1 123.0804 0.62
123.1166 C9H15+ 1 123.1168 -1.62
128.0617 C10H8+ 1 128.0621 -3.05
129.0696 C10H9+ 1 129.0699 -2.2
131.0855 C10H11+ 1 131.0855 -0.1
133.1011 C10H13+ 1 133.1012 -0.47
135.0806 C9H11O+ 1 135.0804 1.16
135.1167 C10H15+ 1 135.1168 -1.16
137.0961 C9H13O+ 1 137.0961 -0.14
141.07 C11H9+ 1 141.0699 0.82
142.0777 C11H10+ 1 142.0777 -0.2
143.0853 C11H11+ 1 143.0855 -1.33
145.1011 C11H13+ 1 145.1012 -0.79
147.0806 C10H11O+ 1 147.0804 0.83
147.1168 C11H15+ 1 147.1168 -0.37
149.0961 C10H13O+ 1 149.0961 0.18
151.1118 C10H15O+ 1 151.1117 0.25
155.0855 C12H11+ 1 155.0855 -0.22
156.0934 C12H12+ 1 156.0934 0.59
157.1012 C12H13+ 1 157.1012 -0.17
159.0801 C11H11O+ 1 159.0804 -1.99
159.1168 C12H15+ 1 159.1168 -0.12
161.0961 C11H13O+ 1 161.0961 -0.21
161.1324 C12H17+ 1 161.1325 -0.64
162.1037 C11H14O+ 1 162.1039 -1.13
163.1117 C11H15O+ 1 163.1117 -0.07
165.1273 C11H17O+ 1 165.1274 -0.49
167.0853 C13H11+ 1 167.0855 -1.14
168.0934 C13H12+ 1 168.0934 0.07
169.1011 C13H13+ 1 169.1012 -0.27
171.0805 C12H11O+ 1 171.0804 0.45
171.1167 C13H15+ 1 171.1168 -0.58
173.0961 C12H13O+ 1 173.0961 0.22
173.1324 C13H17+ 1 173.1325 -0.18
174.1041 C12H14O+ 1 174.1039 1.03
175.1117 C12H15O+ 1 175.1117 -0.09
177.1271 C12H17O+ 1 177.1274 -1.68
179.0853 C14H11+ 1 179.0855 -1.51
180.0934 C14H12+ 1 180.0934 0.04
181.1012 C14H13+ 1 181.1012 0.06
182.1091 C14H14+ 1 182.109 0.58
183.1168 C14H15+ 1 183.1168 0.02
185.0962 C13H13O+ 1 185.0961 0.68
185.1324 C14H17+ 1 185.1325 -0.44
187.1117 C13H15O+ 1 187.1117 -0.11
187.148 C14H19+ 1 187.1481 -0.72
188.1201 C13H16O+ 1 188.1196 2.59
189.1273 C13H17O+ 1 189.1274 -0.23
193.101 C15H13+ 1 193.1012 -1.14
194.109 C15H14+ 1 194.109 -0.02
195.1168 C15H15+ 1 195.1168 -0.39
196.1245 C15H16+ 1 196.1247 -0.52
197.1325 C15H17+ 1 197.1325 0.28
198.1402 C15H18+ 1 198.1403 -0.63
199.1115 C14H15O+ 1 199.1117 -1.25
199.1482 C15H19+ 1 199.1481 0.32
200.1559 C15H20+ 1 200.156 -0.42
201.1273 C14H17O+ 1 201.1274 -0.28
201.1634 C15H21+ 1 201.1638 -1.76
206.1093 C16H14+ 1 206.109 1.27
207.1167 C16H15+ 1 207.1168 -0.56
208.1245 C16H16+ 1 208.1247 -0.53
209.1324 C16H17+ 1 209.1325 -0.21
210.1402 C16H18+ 1 210.1403 -0.63
211.1117 C15H15O+ 1 211.1117 -0.2
211.1481 C16H19+ 1 211.1481 -0.31
212.1558 C16H20+ 1 212.156 -0.71
213.1272 C15H17O+ 1 213.1274 -0.79
213.1637 C16H21+ 1 213.1638 -0.4
215.1433 C15H19O+ 1 215.143 1.11
219.1169 C17H15+ 1 219.1168 0.3
220.1247 C17H16+ 1 220.1247 0.12
221.1327 C17H17+ 1 221.1325 1.04
222.1399 C17H18+ 1 222.1403 -1.62
223.1481 C17H19+ 1 223.1481 -0.22
224.1559 C17H20+ 1 224.156 -0.4
225.1269 C16H17O+ 1 225.1274 -1.96
225.1637 C17H21+ 1 225.1638 -0.31
227.143 C16H19O+ 1 227.143 -0.15
229.159 C16H21O+ 1 229.1587 1.5
231.1384 C15H19O2+ 1 231.138 1.9
232.125 C18H16+ 1 232.1247 1.37
233.1324 C18H17+ 1 233.1325 -0.25
234.1405 C18H18+ 1 234.1403 0.69
235.1481 C18H19+ 1 235.1481 -0.26
236.1562 C18H20+ 1 236.156 1.19
237.127 C17H17O+ 1 237.1274 -1.52
237.1637 C18H21+ 1 237.1638 -0.53
239.1429 C17H19O+ 1 239.143 -0.76
239.1789 C18H23+ 1 239.1794 -2.07
241.1587 C17H21O+ 1 241.1587 -0.14
243.1743 C17H23O+ 1 243.1743 -0.09
245.1322 C19H17+ 1 245.1325 -1.14
247.1481 C19H19+ 1 247.1481 -0.28
248.1561 C19H20+ 1 248.156 0.79
249.1637 C19H21+ 1 249.1638 -0.36
250.1713 C19H22+ 1 250.1716 -1.06
251.143 C18H19O+ 1 251.143 -0.03
252.1513 C18H20O+ 1 252.1509 1.63
253.1586 C18H21O+ 1 253.1587 -0.29
255.1743 C18H23O+ 1 255.1743 -0.12
260.1562 C20H20+ 1 260.156 1.12
263.1795 C20H23+ 1 263.1794 0.42
264.1873 C20H24+ 1 264.1873 0.15
265.1589 C19H21O+ 1 265.1587 0.6
265.1951 C20H25+ 1 265.1951 -0.01
266.1668 C19H22O+ 1 266.1665 1.25
267.1743 C19H23O+ 1 267.1743 -0.16
274.1716 C21H22+ 1 274.1716 -0.11
281.19 C20H25O+ 1 281.19 0.01
282.1978 C20H26O+ 1 282.1978 0.08
283.2057 C20H27O+ 1 283.2056 0.37
289.1949 C22H25+ 1 289.1951 -0.63
292.1819 C21H24O+ 1 292.1822 -1.01
295.1699 C20H23O2+ 1 295.1693 2.24
307.2057 C22H27O+ 1 307.2056 0.31
310.193 C21H26O2+ 1 310.1927 1.02
323.2008 C22H27O2+ 1 323.2006 0.64
325.2162 C22H29O2+ 1 325.2162 0.01
385.2373 C24H33O4+ 1 385.2373 -0.02
PK$NUM_PEAK: 145
PK$PEAK: m/z int. rel.int.
55.0545 110394.8 1
57.07 136325.4 1
59.0493 400621.8 3
67.0543 513737.7 4
69.0699 169240.6 1
71.0492 122728.6 1
79.0543 530705.4 5
81.0699 1051657.8 10
83.0491 2042722.8 19
85.0648 674615.2 6
91.0543 453134.8 4
93.0699 1240602.4 11
95.0855 1024098.9 9
97.0648 3209771.2 31
99.0804 870126.4 8
105.0699 1290524.1 12
107.0855 1577140.9 15
109.0648 432346.4 4
109.1012 1435941.8 13
111.0804 498009.5 4
113.0598 132205.4 1
117.0698 441098.3 4
119.0855 1484121.1 14
121.0648 1885397.8 18
121.1013 1089497.8 10
123.0805 621390.8 6
123.1166 138955.4 1
128.0617 115582.4 1
129.0696 590572.1 5
131.0855 996633.8 9
133.1011 3729363.2 36
135.0806 814795 7
135.1167 510311.1 4
137.0961 794246.1 7
141.07 109653.3 1
142.0777 521030.7 5
143.0853 992622.6 9
145.1011 2456297 23
147.0806 635163.6 6
147.1168 1415386.6 13
149.0961 815895.2 7
151.1118 845782.9 8
155.0855 1082382.6 10
156.0934 329449.2 3
157.1012 2838247.8 27
159.0801 518245.8 5
159.1168 1673299.5 16
161.0961 3375403.8 32
161.1324 289951 2
162.1037 154409.9 1
163.1117 587468.6 5
165.1273 127809.9 1
167.0853 372671.2 3
168.0934 175664.7 1
169.1011 3444067.2 33
171.0805 425885.8 4
171.1167 2921276.8 28
173.0961 2333456.2 22
173.1324 1225650.4 11
174.1041 167458.8 1
175.1117 6828967 65
177.1271 181862.7 1
179.0853 576097.3 5
180.0934 150394.4 1
181.1012 1009479.9 9
182.1091 295575.5 2
183.1168 6470991.5 62
185.0962 902521.9 8
185.1324 1505867.9 14
187.1117 6198518.5 59
187.148 371635.5 3
188.1201 264348 2
189.1273 1595045.5 15
193.101 987150.9 9
194.109 764557.1 7
195.1168 1862237.1 17
196.1245 461688.5 4
197.1325 3441958.5 33
198.1402 2504477.5 24
199.1115 167458.9 1
199.1482 1743015.4 16
200.1559 170868.7 1
201.1273 497933.2 4
201.1634 154951.3 1
206.1093 127176 1
207.1167 1129338.2 10
208.1245 915014.4 8
209.1324 14467236 139
210.1402 1236245.5 11
211.1117 445638.6 4
211.1481 6195341.5 59
212.1558 321971.9 3
213.1272 794735.6 7
213.1637 633567.2 6
215.1433 875693.3 8
219.1169 551777.4 5
220.1247 106170.1 1
221.1327 1067768.9 10
222.1399 799576.2 7
223.1481 7272616 70
224.1559 33060008 319
225.1269 585309.4 5
225.1637 8377244 80
227.143 180806 1
229.159 358012.6 3
231.1384 183534.5 1
232.125 129353.7 1
233.1324 288450.4 2
234.1405 1747027.6 16
235.1481 1067036.6 10
236.1562 168762.4 1
237.127 580614.2 5
237.1637 2230460 21
239.1429 1329695 12
239.1789 685457.1 6
241.1587 3536544.5 34
243.1743 743777.7 7
245.1322 128666.4 1
247.1481 989185.5 9
248.1561 173534.5 1
249.1637 5421206 52
250.1713 578640.7 5
251.143 699782.4 6
252.1513 354711.2 3
253.1586 660894.8 6
255.1743 4378139 42
260.1562 128500.8 1
263.1795 1823606.1 17
264.1873 826143.1 7
265.1589 1669578.4 16
265.1951 12760440 123
266.1668 269253.1 2
267.1743 41568532 401
274.1716 120293.7 1
281.19 4625890 44
282.1978 14629504 141
283.2057 4508502 43
289.1949 1406899.5 13
292.1819 149623.9 1
295.1699 134941 1
307.2057 5433808.5 52
310.193 430271.1 4
323.2008 167490.2 1
325.2162 54950388 531
385.2373 103368080 999
//
