ACCESSION: MSBNK-LCSB-LU072704
RECORD_TITLE: Megestrol acetate; LC-ESI-QFT; MS2; CE: 60; 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 9613
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9611
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 8455486.5
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: splash10-0avi-1980000000-bfecf2894323e38c1d07
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.2
53.0386 C4H5+ 1 53.0386 0.58
55.0179 C3H3O+ 1 55.0178 0.18
55.0543 C4H7+ 1 55.0542 0.79
57.0698 C4H9+ 1 57.0699 -1
59.0491 C3H7O+ 1 59.0491 -0.63
65.0386 C5H5+ 1 65.0386 0.57
67.0542 C5H7+ 1 67.0542 -0.13
69.0334 C4H5O+ 1 69.0335 -0.87
69.0699 C5H9+ 1 69.0699 -0.33
71.0491 C4H7O+ 1 71.0491 -1.22
77.0386 C6H5+ 1 77.0386 0.46
79.0543 C6H7+ 1 79.0542 0.57
81.0699 C6H9+ 1 81.0699 0.58
83.0491 C5H7O+ 1 83.0491 -0.15
85.0648 C5H9O+ 1 85.0648 0.38
91.0543 C7H7+ 1 91.0542 0.69
93.07 C7H9+ 1 93.0699 0.8
95.0491 C6H7O+ 1 95.0491 -0.06
95.0856 C7H11+ 1 95.0855 0.82
97.0649 C6H9O+ 1 97.0648 0.78
99.0805 C6H11O+ 1 99.0804 0.12
103.0543 C8H7+ 1 103.0542 1.03
105.07 C8H9+ 1 105.0699 0.72
107.0493 C7H7O+ 1 107.0491 1.43
107.0856 C8H11+ 1 107.0855 0.35
109.0647 C7H9O+ 1 109.0648 -0.42
109.1012 C8H13+ 1 109.1012 0.35
111.0805 C7H11O+ 1 111.0804 0.55
115.0543 C9H7+ 1 115.0542 0.58
117.0698 C9H9+ 1 117.0699 -0.47
119.0856 C9H11+ 1 119.0855 0.31
121.0649 C8H9O+ 1 121.0648 0.51
121.1013 C9H13+ 1 121.1012 0.94
123.0806 C8H11O+ 1 123.0804 1.13
123.117 C9H15+ 1 123.1168 1.12
128.062 C10H8+ 1 128.0621 -0.77
129.07 C10H9+ 1 129.0699 0.8
130.0778 C10H10+ 1 130.0777 0.46
131.0856 C10H11+ 1 131.0855 0.6
132.0931 C10H12+ 1 132.0934 -1.7
133.0651 C9H9O+ 1 133.0648 2.53
133.1012 C10H13+ 1 133.1012 0.29
135.0804 C9H11O+ 1 135.0804 -0.06
135.1167 C10H15+ 1 135.1168 -0.8
137.096 C9H13O+ 1 137.0961 -0.47
141.0698 C11H9+ 1 141.0699 -0.24
142.0778 C11H10+ 1 142.0777 0.96
143.0856 C11H11+ 1 143.0855 0.44
144.0932 C11H12+ 1 144.0934 -0.92
145.0647 C10H9O+ 1 145.0648 -0.83
145.1012 C11H13+ 1 145.1012 0.26
146.0724 C10H10O+ 1 146.0726 -1.54
146.1089 C11H14+ 1 146.109 -0.66
147.0805 C10H11O+ 1 147.0804 0.46
147.1169 C11H15+ 1 147.1168 0.3
149.0962 C10H13O+ 1 149.0961 0.8
151.1117 C10H15O+ 1 151.1117 -0.08
153.0701 C12H9+ 1 153.0699 1.29
154.0776 C12H10+ 1 154.0777 -0.98
155.0856 C12H11+ 1 155.0855 0.23
156.0935 C12H12+ 1 156.0934 0.84
157.1013 C12H13+ 1 157.1012 0.56
158.0729 C11H10O+ 1 158.0726 1.7
158.1089 C12H14+ 1 158.109 -0.77
159.0806 C11H11O+ 1 159.0804 1.13
159.1169 C12H15+ 1 159.1168 0.69
160.0883 C11H12O+ 1 160.0883 0.29
160.1244 C12H16+ 1 160.1247 -1.77
161.0961 C11H13O+ 1 161.0961 0.11
161.1325 C12H17+ 1 161.1325 0.25
162.1035 C11H14O+ 1 162.1039 -2.32
163.1118 C11H15O+ 1 163.1117 0.52
165.07 C13H9+ 1 165.0699 0.49
166.0779 C13H10+ 1 166.0777 1.42
167.0856 C13H11+ 1 167.0855 0.34
168.0934 C13H12+ 1 168.0934 0.17
169.1012 C13H13+ 1 169.1012 0.37
170.0727 C12H10O+ 1 170.0726 0.53
170.1088 C13H14+ 1 170.109 -0.96
171.0807 C12H11O+ 1 171.0804 1.25
171.1169 C13H15+ 1 171.1168 0.4
172.0882 C12H12O+ 1 172.0883 -0.42
172.1245 C13H16+ 1 172.1247 -1.09
173.0962 C12H13O+ 1 173.0961 0.48
173.1326 C13H17+ 1 173.1325 0.43
174.1039 C12H14O+ 1 174.1039 0.14
175.1118 C12H15O+ 1 175.1117 0.59
177.1277 C12H17O+ 1 177.1274 1.48
179.0856 C14H11+ 1 179.0855 0.16
180.0933 C14H12+ 1 180.0934 -0.25
181.1013 C14H13+ 1 181.1012 0.44
182.109 C14H14+ 1 182.109 0.04
183.117 C14H15+ 1 183.1168 0.8
184.1248 C14H16+ 1 184.1247 0.73
185.0964 C13H13O+ 1 185.0961 1.79
185.1327 C14H17+ 1 185.1325 1.08
186.1045 C13H14O+ 1 186.1039 3.11
186.1404 C14H18+ 1 186.1403 0.44
187.1118 C13H15O+ 1 187.1117 0.5
188.1199 C13H16O+ 1 188.1196 1.98
189.1273 C13H17O+ 1 189.1274 -0.51
191.0859 C15H11+ 1 191.0855 2.04
192.0934 C15H12+ 1 192.0934 0.22
193.1014 C15H13+ 1 193.1012 1.03
194.1092 C15H14+ 1 194.109 1.13
195.117 C15H15+ 1 195.1168 0.84
196.1246 C15H16+ 1 196.1247 -0.31
197.0962 C14H13O+ 1 197.0961 0.38
197.1326 C15H17+ 1 197.1325 0.87
198.1405 C15H18+ 1 198.1403 0.97
199.1118 C14H15O+ 1 199.1117 0.5
199.1483 C15H19+ 1 199.1481 0.76
200.1199 C14H16O+ 1 200.1196 1.74
200.1563 C15H20+ 1 200.156 1.62
201.1274 C14H17O+ 1 201.1274 -0.14
204.0928 C16H12+ 1 204.0934 -2.58
205.1014 C16H13+ 1 205.1012 1.25
206.1092 C16H14+ 1 206.109 0.91
207.1169 C16H15+ 1 207.1168 0.34
208.1248 C16H16+ 1 208.1247 0.51
209.1326 C16H17+ 1 209.1325 0.53
210.1403 C16H18+ 1 210.1403 -0.02
211.1121 C15H15O+ 1 211.1117 1.49
211.1482 C16H19+ 1 211.1481 0.44
212.1196 C15H16O+ 1 212.1196 0.22
212.1561 C16H20+ 1 212.156 0.82
213.1271 C15H17O+ 1 213.1274 -1.55
213.1641 C16H21+ 1 213.1638 1.42
215.1435 C15H19O+ 1 215.143 1.93
217.1013 C17H13+ 1 217.1012 0.79
219.117 C17H15+ 1 219.1168 0.98
220.1251 C17H16+ 1 220.1247 2.04
221.1324 C17H17+ 1 221.1325 -0.36
222.1404 C17H18+ 1 222.1403 0.29
223.1482 C17H19+ 1 223.1481 0.38
224.1561 C17H20+ 1 224.156 0.48
225.1277 C16H17O+ 1 225.1274 1.49
225.1639 C17H21+ 1 225.1638 0.43
226.1354 C16H18O+ 1 226.1352 0.83
227.1428 C16H19O+ 1 227.143 -0.96
228.1514 C16H20O+ 1 228.1509 2.42
232.1246 C18H16+ 1 232.1247 -0.33
233.1323 C18H17+ 1 233.1325 -0.63
234.1405 C18H18+ 1 234.1403 0.7
235.1484 C18H19+ 1 235.1481 0.99
236.1565 C18H20+ 1 236.156 2.23
237.1276 C17H17O+ 1 237.1274 0.74
237.1637 C18H21+ 1 237.1638 -0.13
238.1351 C17H18O+ 1 238.1352 -0.52
238.1714 C18H22+ 1 238.1716 -0.94
239.1429 C17H19O+ 1 239.143 -0.43
239.1798 C18H23+ 1 239.1794 1.51
240.1513 C17H20O+ 1 240.1509 1.95
241.159 C17H21O+ 1 241.1587 1.46
245.1312 C19H17+ 1 245.1325 -5.06
248.1559 C19H20+ 1 248.156 -0.07
249.1639 C19H21+ 1 249.1638 0.63
250.1713 C19H22+ 1 250.1716 -1.24
251.1429 C18H19O+ 1 251.143 -0.52
252.1505 C18H20O+ 1 252.1509 -1.52
253.1581 C18H21O+ 1 253.1587 -2.4
263.1794 C20H23+ 1 263.1794 0
264.1869 C20H24+ 1 264.1873 -1.3
265.1591 C19H21O+ 1 265.1587 1.46
265.1952 C20H25+ 1 265.1951 0.62
266.1669 C19H22O+ 1 266.1665 1.3
267.1745 C19H23O+ 1 267.1743 0.57
274.172 C21H22+ 1 274.1716 1.6
277.1583 C20H21O+ 1 277.1587 -1.36
281.1902 C20H25O+ 1 281.19 0.79
282.1981 C20H26O+ 1 282.1978 1.08
283.2052 C20H27O+ 1 283.2056 -1.44
295.1694 C20H23O2+ 1 295.1693 0.38
310.1936 C21H26O2+ 1 310.1927 2.88
325.2175 C22H29O2+ 1 325.2162 3.84
PK$NUM_PEAK: 176
PK$PEAK: m/z int. rel.int.
53.0022 2790.2 3
53.0386 2450.4 2
55.0179 9353.5 11
55.0543 24456.2 29
57.0698 8580.2 10
59.0491 16736.9 19
65.0386 4336 5
67.0542 46358.1 55
69.0334 3718 4
69.0699 19524.5 23
71.0491 6598.1 7
77.0386 2200.4 2
79.0543 42993.8 51
81.0699 48817.2 57
83.0491 87735.6 104
85.0648 14312.7 16
91.0543 57385.5 68
93.07 77925.8 92
95.0491 11956.9 14
95.0856 37551.3 44
97.0649 146020.8 173
99.0805 4926.9 5
103.0543 5569 6
105.07 100791.6 119
107.0493 11091.5 13
107.0856 69792.2 82
109.0647 17300.4 20
109.1012 31822.5 37
111.0805 17088.1 20
115.0543 5264.3 6
117.0698 22027.1 26
119.0856 96783.9 114
121.0649 50758.9 60
121.1013 38393.5 45
123.0806 17842.5 21
123.117 3069.8 3
128.062 12955.3 15
129.07 32237.6 38
130.0778 12702.8 15
131.0856 85303.4 101
132.0931 2844.9 3
133.0651 15864.9 18
133.1012 135675.8 161
135.0804 15622.1 18
135.1167 14058.6 16
137.096 16981 20
141.0698 19477.3 23
142.0778 49514.9 58
143.0856 67916.2 80
144.0932 12884.3 15
145.0647 10731.7 12
145.1012 118364.3 140
146.0724 4563.7 5
146.1089 4825.8 5
147.0805 17961.9 21
147.1169 47613.1 56
149.0962 17459.3 20
151.1117 4452.5 5
153.0701 10578 12
154.0776 7113.6 8
155.0856 61325.5 72
156.0935 31388.4 37
157.1013 110289.7 130
158.0729 9405.7 11
158.1089 6536.8 7
159.0806 16403.6 19
159.1169 58124.7 69
160.0883 25495 30
160.1244 3331 3
161.0961 64829.6 76
161.1325 5483.8 6
162.1035 7143.2 8
163.1118 11184.9 13
165.07 15464.3 18
166.0779 9412 11
167.0856 48378.3 57
168.0934 27147.8 32
169.1012 134120.7 159
170.0727 2888.8 3
170.1088 18091.8 21
171.0807 20756.9 24
171.1169 81869.5 97
172.0882 16482.9 19
172.1245 4169.1 4
173.0962 63318.6 75
173.1326 25126.6 29
174.1039 9988.3 11
175.1118 163225 193
177.1277 3008.5 3
179.0856 42096.9 49
180.0933 19318.7 22
181.1013 65304.4 77
182.109 27924 33
183.117 237053.2 281
184.1248 9220.7 10
185.0964 17120.8 20
185.1327 49588 58
186.1045 3944.1 4
186.1404 5311.9 6
187.1118 101818.1 120
188.1199 5679.8 6
189.1273 12363.8 14
191.0859 4050.6 4
192.0934 10268.7 12
193.1014 57744.8 68
194.1092 73934.5 87
195.117 99688 118
196.1246 28220.2 33
197.0962 7355.3 8
197.1326 130146.6 154
198.1405 69234.1 82
199.1118 9452 11
199.1483 49814.5 59
200.1199 2936 3
200.1563 6547.5 7
201.1274 5030 5
204.0928 2579 3
205.1014 12055.2 14
206.1092 9777.5 11
207.1169 54877.5 65
208.1248 53610.4 63
209.1326 841207.8 999
210.1403 64129.9 76
211.1121 30841 36
211.1482 198614.7 235
212.1196 6526.9 7
212.1561 8771.7 10
213.1271 6982 8
213.1641 4762.1 5
215.1435 4620.9 5
217.1013 3231.4 3
219.117 32764.8 38
220.1251 15860.8 18
221.1324 35033.3 41
222.1404 33500.8 39
223.1482 185313 220
224.1561 408088.4 484
225.1277 25410.3 30
225.1639 81082.1 96
226.1354 8972.5 10
227.1428 4816.4 5
228.1514 2815.3 3
232.1246 5236.3 6
233.1323 13271 15
234.1405 61545.3 73
235.1484 39886.9 47
236.1565 6269.9 7
237.1276 10015.8 11
237.1637 23508.2 27
238.1351 6362.3 7
238.1714 3196 3
239.1429 20356.5 24
239.1798 13395.2 15
240.1513 3155.9 3
241.159 6361 7
245.1312 4026.4 4
248.1559 8661.2 10
249.1639 113340.3 134
250.1713 11076.3 13
251.1429 29573.2 35
252.1505 13227 15
253.1581 16414.1 19
263.1794 8256.4 9
264.1869 6094.2 7
265.1591 19861.1 23
265.1952 22088.3 26
266.1669 11155.4 13
267.1745 365763.3 434
274.172 2965.2 3
277.1583 5677.3 6
281.1902 29902.3 35
282.1981 59657.2 70
283.2052 3577.9 4
295.1694 7797.8 9
310.1936 3606.8 4
325.2175 2620.6 3
//
