ACCESSION: MSBNK-LCSB-LU072703
RECORD_TITLE: Megestrol acetate; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 727
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9650
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9648
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Megestrol acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H32O4
CH$EXACT_MASS: 384.2301
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
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.444 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 385.2373
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6871586.125
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-00di-0690000000-7a2860de61943a5fff1f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.36
55.0178 C3H3O+ 1 55.0178 -1
55.0542 C4H7+ 1 55.0542 0.17
57.0697 C4H9+ 1 57.0699 -2.4
59.0491 C3H7O+ 1 59.0491 -0.96
67.0543 C5H7+ 1 67.0542 0.66
69.0335 C4H5O+ 1 69.0335 0.12
69.0698 C5H9+ 1 69.0699 -1.32
71.0491 C4H7O+ 1 71.0491 -0.36
79.0542 C6H7+ 1 79.0542 -0.79
81.0699 C6H9+ 1 81.0699 0.68
83.0491 C5H7O+ 1 83.0491 -0.33
83.0855 C6H11+ 1 83.0855 -0.9
85.0647 C5H9O+ 1 85.0648 -0.97
91.0542 C7H7+ 1 91.0542 -0.49
93.0699 C7H9+ 1 93.0699 0.71
95.0491 C6H7O+ 1 95.0491 -0.7
95.0855 C7H11+ 1 95.0855 0.01
97.0648 C6H9O+ 1 97.0648 0.23
99.0805 C6H11O+ 1 99.0804 0.2
103.0542 C8H7+ 1 103.0542 -0.52
105.0698 C8H9+ 1 105.0699 -0.44
107.0491 C7H7O+ 1 107.0491 -0.57
107.0855 C8H11+ 1 107.0855 -0.01
109.0648 C7H9O+ 1 109.0648 -0.07
109.1012 C8H13+ 1 109.1012 0.07
111.0805 C7H11O+ 1 111.0804 0.42
113.0597 C6H9O2+ 1 113.0597 -0.05
117.0698 C9H9+ 1 117.0699 -0.4
119.0855 C9H11+ 1 119.0855 0.12
121.0648 C8H9O+ 1 121.0648 0.32
121.1012 C9H13+ 1 121.1012 -0.19
123.0803 C8H11O+ 1 123.0804 -0.98
123.1167 C9H15+ 1 123.1168 -0.99
128.0621 C10H8+ 1 128.0621 0.18
129.0697 C10H9+ 1 129.0699 -1.09
131.0855 C10H11+ 1 131.0855 -0.45
133.1012 C10H13+ 1 133.1012 -0.06
135.0805 C9H11O+ 1 135.0804 0.5
135.1167 C10H15+ 1 135.1168 -0.92
137.0962 C9H13O+ 1 137.0961 0.54
141.0699 C11H9+ 1 141.0699 -0.13
142.0778 C11H10+ 1 142.0777 0.64
143.0856 C11H11+ 1 143.0855 0.44
144.093 C11H12+ 1 144.0934 -2.4
145.0648 C10H9O+ 1 145.0648 -0.1
145.1012 C11H13+ 1 145.1012 -0.05
147.0805 C10H11O+ 1 147.0804 0.36
147.1168 C11H15+ 1 147.1168 -0.12
149.0959 C10H13O+ 1 149.0961 -1.04
151.1117 C10H15O+ 1 151.1117 -0.28
154.0778 C12H10+ 1 154.0777 0.51
155.0855 C12H11+ 1 155.0855 -0.26
156.0934 C12H12+ 1 156.0934 0.05
157.1013 C12H13+ 1 157.1012 0.56
158.0727 C11H10O+ 1 158.0726 0.44
159.0805 C11H11O+ 1 159.0804 0.65
159.1168 C12H15+ 1 159.1168 -0.07
160.0883 C11H12O+ 1 160.0883 -0.1
160.124 C12H16+ 1 160.1247 -3.87
161.0961 C11H13O+ 1 161.0961 -0.17
161.1328 C12H17+ 1 161.1325 1.77
162.104 C11H14O+ 1 162.1039 0.51
163.1117 C11H15O+ 1 163.1117 -0.5
165.0704 C13H9+ 1 165.0699 2.99
167.0856 C13H11+ 1 167.0855 0.61
168.0935 C13H12+ 1 168.0934 1.08
169.1012 C13H13+ 1 169.1012 -0.08
170.1088 C13H14+ 1 170.109 -1.41
171.0806 C12H11O+ 1 171.0804 0.81
171.1168 C13H15+ 1 171.1168 0.04
172.0881 C12H12O+ 1 172.0883 -1.22
173.0962 C12H13O+ 1 173.0961 0.39
173.1326 C13H17+ 1 173.1325 0.43
174.1039 C12H14O+ 1 174.1039 -0.21
175.1118 C12H15O+ 1 175.1117 0.07
177.1277 C12H17O+ 1 177.1274 1.65
179.0855 C14H11+ 1 179.0855 -0.36
180.0937 C14H12+ 1 180.0934 2.04
181.1013 C14H13+ 1 181.1012 0.44
182.1092 C14H14+ 1 182.109 1.12
183.1169 C14H15+ 1 183.1168 0.55
184.1248 C14H16+ 1 184.1247 0.73
185.096 C13H13O+ 1 185.0961 -0.61
185.1326 C14H17+ 1 185.1325 0.91
186.1404 C14H18+ 1 186.1403 0.27
187.1118 C13H15O+ 1 187.1117 0.09
188.1196 C13H16O+ 1 188.1196 0.03
189.1274 C13H17O+ 1 189.1274 0.13
193.1012 C15H13+ 1 193.1012 0.08
194.1088 C15H14+ 1 194.109 -0.99
195.1169 C15H15+ 1 195.1168 0.52
196.1244 C15H16+ 1 196.1247 -1.17
197.1325 C15H17+ 1 197.1325 0.26
198.1404 C15H18+ 1 198.1403 0.66
199.1118 C14H15O+ 1 199.1117 0.12
199.1483 C15H19+ 1 199.1481 0.76
200.1197 C14H16O+ 1 200.1196 0.44
200.1562 C15H20+ 1 200.156 1.39
201.1275 C14H17O+ 1 201.1274 0.39
201.1638 C15H21+ 1 201.1638 0.12
205.1014 C16H13+ 1 205.1012 0.88
206.1087 C16H14+ 1 206.109 -1.32
207.117 C16H15+ 1 207.1168 0.85
208.1249 C16H16+ 1 208.1247 1.39
209.1325 C16H17+ 1 209.1325 0.02
210.1405 C16H18+ 1 210.1403 0.92
211.1481 C16H19+ 1 211.1481 0.08
212.1559 C16H20+ 1 212.156 -0.18
213.1275 C15H17O+ 1 213.1274 0.53
213.1639 C16H21+ 1 213.1638 0.35
215.1429 C15H19O+ 1 215.143 -0.63
219.1169 C17H15+ 1 219.1168 0.14
220.1244 C17H16+ 1 220.1247 -1.01
221.1327 C17H17+ 1 221.1325 0.82
222.1403 C17H18+ 1 222.1403 0.08
223.1482 C17H19+ 1 223.1481 0.11
224.156 C17H20+ 1 224.156 0
225.1284 C16H17O+ 1 225.1274 4.54
225.1637 C17H21+ 1 225.1638 -0.38
226.1351 C16H18O+ 1 226.1352 -0.72
227.1431 C16H19O+ 1 227.143 0.05
228.1519 C16H20O+ 1 228.1509 4.36
229.1591 C16H21O+ 1 229.1587 1.97
231.1185 C18H15+ 1 231.1168 7.24
232.1247 C18H16+ 1 232.1247 0.4
233.1328 C18H17+ 1 233.1325 1.47
234.1403 C18H18+ 1 234.1403 0.05
235.1481 C18H19+ 1 235.1481 0.01
236.1559 C18H20+ 1 236.156 -0.29
237.1269 C17H17O+ 1 237.1274 -1.96
237.1638 C18H21+ 1 237.1638 0.19
238.1345 C17H18O+ 1 238.1352 -3.02
238.1716 C18H22+ 1 238.1716 0.09
239.1429 C17H19O+ 1 239.143 -0.68
239.1797 C18H23+ 1 239.1794 1.07
240.1509 C17H20O+ 1 240.1509 0.3
241.1586 C17H21O+ 1 241.1587 -0.25
243.1747 C17H23O+ 1 243.1743 1.55
245.1315 C19H17+ 1 245.1325 -4.12
246.1398 C19H18+ 1 246.1403 -2.16
247.148 C19H19+ 1 247.1481 -0.4
248.156 C19H20+ 1 248.156 0.24
249.1638 C19H21+ 1 249.1638 0.02
250.1715 C19H22+ 1 250.1716 -0.27
251.1428 C18H19O+ 1 251.143 -0.82
252.1514 C18H20O+ 1 252.1509 2.11
253.1592 C18H21O+ 1 253.1587 2.06
255.1743 C18H23O+ 1 255.1743 -0.12
260.1556 C20H20+ 1 260.156 -1.17
261.1629 C20H21+ 1 261.1638 -3.19
263.1794 C20H23+ 1 263.1794 0
264.1871 C20H24+ 1 264.1873 -0.5
265.1594 C19H21O+ 1 265.1587 2.84
265.1951 C20H25+ 1 265.1951 -0.07
266.1662 C19H22O+ 1 266.1665 -1.11
267.1743 C19H23O+ 1 267.1743 0
274.1713 C21H22+ 1 274.1716 -0.96
277.1594 C20H21O+ 1 277.1587 2.71
279.1741 C20H23O+ 1 279.1743 -0.88
281.19 C20H25O+ 1 281.19 0.03
282.1978 C20H26O+ 1 282.1978 0.1
283.2056 C20H27O+ 1 283.2056 -0.15
289.1947 C22H25+ 1 289.1951 -1.14
292.1821 C21H24O+ 1 292.1822 -0.37
295.1688 C20H23O2+ 1 295.1693 -1.48
307.2062 C22H27O+ 1 307.2056 1.7
310.1924 C21H26O2+ 1 310.1927 -1.15
325.2167 C22H29O2+ 1 325.2162 1.49
PK$NUM_PEAK: 169
PK$PEAK: m/z int. rel.int.
53.0386 3883 3
55.0178 2520.1 2
55.0542 9248.1 8
57.0697 3555.8 3
59.0491 12058 10
67.0543 20023.9 17
69.0335 3765.6 3
69.0698 10384.9 9
71.0491 7527.6 6
79.0542 14500.2 12
81.0699 35070.6 30
83.0491 64492.8 56
83.0855 4143.3 3
85.0647 19212.8 16
91.0542 19888 17
93.0699 47246.8 41
95.0491 4048.6 3
95.0855 38695.3 34
97.0648 125815.6 110
99.0805 19664 17
103.0542 3131.7 2
105.0698 33047.8 29
107.0491 6588.5 5
107.0855 64678.3 56
109.0648 11688.6 10
109.1012 36483.6 32
111.0805 26929.3 23
113.0597 4281.6 3
117.0698 8999.8 7
119.0855 56583.2 49
121.0648 53793.6 47
121.1012 49591 43
123.0803 25164.3 22
123.1167 6309.4 5
128.0621 4457.2 3
129.0697 9076.7 7
131.0855 42317.2 37
133.1012 126069.3 110
135.0805 20011.2 17
135.1167 20001.4 17
137.0962 25532.3 22
141.0699 6175.9 5
142.0778 9031.4 7
143.0856 28935.8 25
144.093 2809.8 2
145.0648 7833.6 6
145.1012 95403 83
147.0805 15446.8 13
147.1168 49084.6 43
149.0959 21366.9 18
151.1117 17604.2 15
154.0778 2952.8 2
155.0855 27563.3 24
156.0934 9286.6 8
157.1013 101543.9 89
158.0727 2712.6 2
159.0805 16896.4 14
159.1168 73901.5 65
160.0883 3276.4 2
160.124 2729.2 2
161.0961 110818.1 97
161.1328 11908.5 10
162.104 6541.7 5
163.1117 20688.2 18
165.0704 4380.1 3
167.0856 14813.4 13
168.0935 7248.8 6
169.1012 113258.6 99
170.1088 5325.7 4
171.0806 14481 12
171.1168 93895.4 82
172.0881 3185.2 2
173.0962 62790.7 55
173.1326 40280.7 35
174.1039 9418.2 8
175.1118 222837.8 196
177.1277 5869.5 5
179.0855 7212.9 6
180.0937 3463.3 3
181.1013 29622.8 26
182.1092 7979.1 7
183.1169 198237.9 174
184.1248 6501.7 5
185.096 27623.1 24
185.1326 43497.5 38
186.1404 5611.2 4
187.1118 173621.5 152
188.1196 9047.2 7
189.1274 43060.5 37
193.1012 19973.5 17
194.1088 18805.5 16
195.1169 61439.9 54
196.1244 12727.8 11
197.1325 105487.9 92
198.1404 101142.5 89
199.1118 10798.8 9
199.1483 65187.9 57
200.1197 6032.6 5
200.1562 14591.1 12
201.1275 13878.2 12
201.1638 8766.9 7
205.1014 4188.9 3
206.1087 5770.3 5
207.117 32123.8 28
208.1249 24311.2 21
209.1325 335760.7 295
210.1405 44946.1 39
211.1481 236493.5 208
212.1559 18066.3 15
213.1275 18699.8 16
213.1639 14471.1 12
215.1429 23175.8 20
219.1169 15556 13
220.1244 10104.7 8
221.1327 24964.3 21
222.1403 36810 32
223.1482 192356 169
224.156 1134992.1 999
225.1284 15591.3 13
225.1637 243151.1 214
226.1351 5034.5 4
227.1431 11076.5 9
228.1519 2831 2
229.1591 3566.6 3
231.1185 2704.3 2
232.1247 6438.3 5
233.1328 7637.9 6
234.1403 53479.7 47
235.1481 29798.4 26
236.1559 12540.9 11
237.1269 9579.5 8
237.1638 54515 47
238.1345 4130.1 3
238.1716 3516.3 3
239.1429 25800.8 22
239.1797 16243.8 14
240.1509 4591.3 4
241.1586 57641.9 50
243.1747 6477.8 5
245.1315 3904.1 3
246.1398 3601.6 3
247.148 15683 13
248.156 9072 7
249.1638 118770.8 104
250.1715 22268.1 19
251.1428 14728.1 12
252.1514 8276.1 7
253.1592 15264.1 13
255.1743 20192.1 17
260.1556 3142.3 2
261.1629 3329.9 2
263.1794 21650.3 19
264.1871 25250.9 22
265.1594 22135.7 19
265.1951 95381.4 83
266.1662 17861 15
267.1743 486490.7 428
274.1713 6136.1 5
277.1594 3153.4 2
279.1741 4081.3 3
281.19 77860.4 68
282.1978 361750 318
283.2056 42248.9 37
289.1947 7789.8 6
292.1821 6428.2 5
295.1688 5085.4 4
307.2062 21441.5 18
310.1924 13824.9 12
325.2167 30191.4 26
//
