ACCESSION: MSBNK-LCSB-LU072702
RECORD_TITLE: Megestrol acetate; LC-ESI-QFT; MS2; CE: 30; 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 9660
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9655
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 7632572.625
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: splash10-01di-0291000000-c91669bc3d5d9456062a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0492 C3H7O+ 1 59.0491 0.47
67.0543 C5H7+ 1 67.0542 1.23
69.0698 C5H9+ 1 69.0699 -0.88
71.0489 C4H7O+ 1 71.0491 -2.94
81.0699 C6H9+ 1 81.0699 -0.08
83.0491 C5H7O+ 1 83.0491 -0.52
83.0855 C6H11+ 1 83.0855 0.11
85.0647 C5H9O+ 1 85.0648 -1.42
91.0543 C7H7+ 1 91.0542 0.27
93.0699 C7H9+ 1 93.0699 -0.19
95.0855 C7H11+ 1 95.0855 -0.79
97.0648 C6H9O+ 1 97.0648 0.23
99.0804 C6H11O+ 1 99.0804 -0.57
105.0699 C8H9+ 1 105.0699 0.07
107.0855 C8H11+ 1 107.0855 -0.36
109.0647 C7H9O+ 1 109.0648 -0.7
109.1011 C8H13+ 1 109.1012 -1.12
111.0803 C7H11O+ 1 111.0804 -1.3
113.0596 C6H9O2+ 1 113.0597 -0.79
119.0856 C9H11+ 1 119.0855 0.25
121.0647 C8H9O+ 1 121.0648 -0.62
121.1011 C9H13+ 1 121.1012 -0.44
123.0802 C8H11O+ 1 123.0804 -2.03
123.1168 C9H15+ 1 123.1168 -0.55
129.0698 C10H9+ 1 129.0699 -0.62
131.0856 C10H11+ 1 131.0855 0.48
133.1011 C10H13+ 1 133.1012 -0.52
135.0802 C9H11O+ 1 135.0804 -1.98
135.1166 C10H15+ 1 135.1168 -1.71
137.0962 C9H13O+ 1 137.0961 0.76
141.0698 C11H9+ 1 141.0699 -0.89
143.0855 C11H11+ 1 143.0855 -0.3
145.0646 C10H9O+ 1 145.0648 -1.57
145.1011 C11H13+ 1 145.1012 -0.47
147.0804 C10H11O+ 1 147.0804 0.04
147.1167 C11H15+ 1 147.1168 -0.95
149.0961 C10H13O+ 1 149.0961 -0.12
151.1118 C10H15O+ 1 151.1117 0.12
155.0852 C12H11+ 1 155.0855 -2.13
157.1012 C12H13+ 1 157.1012 0.27
159.0805 C11H11O+ 1 159.0804 0.08
159.1167 C12H15+ 1 159.1168 -0.94
161.0961 C11H13O+ 1 161.0961 -0.17
161.1324 C12H17+ 1 161.1325 -0.6
163.1117 C11H15O+ 1 163.1117 -0.32
169.1011 C13H13+ 1 169.1012 -0.26
171.0804 C12H11O+ 1 171.0804 -0.08
171.1167 C13H15+ 1 171.1168 -0.49
173.096 C12H13O+ 1 173.0961 -0.4
173.1323 C13H17+ 1 173.1325 -1.07
175.1117 C12H15O+ 1 175.1117 -0.45
177.1276 C12H17O+ 1 177.1274 1.31
181.1011 C14H13+ 1 181.1012 -0.32
183.1168 C14H15+ 1 183.1168 0.05
185.096 C13H13O+ 1 185.0961 -0.36
185.1325 C14H17+ 1 185.1325 0.34
187.1117 C13H15O+ 1 187.1117 0.01
188.1193 C13H16O+ 1 188.1196 -1.35
189.1273 C13H17O+ 1 189.1274 -0.67
193.1016 C15H13+ 1 193.1012 2.06
195.1169 C15H15+ 1 195.1168 0.29
196.124 C15H16+ 1 196.1247 -3.42
197.1324 C15H17+ 1 197.1325 -0.52
198.1402 C15H18+ 1 198.1403 -0.34
199.1118 C14H15O+ 1 199.1117 0.34
199.1481 C15H19+ 1 199.1481 -0.16
200.1562 C15H20+ 1 200.156 1.09
201.1277 C14H17O+ 1 201.1274 1.53
201.1639 C15H21+ 1 201.1638 0.58
207.1166 C16H15+ 1 207.1168 -1.21
208.124 C16H16+ 1 208.1247 -2.94
209.1324 C16H17+ 1 209.1325 -0.56
210.1402 C16H18+ 1 210.1403 -0.6
211.1113 C15H15O+ 1 211.1117 -1.91
211.1481 C16H19+ 1 211.1481 -0.36
212.1564 C16H20+ 1 212.156 1.98
213.1275 C15H17O+ 1 213.1274 0.39
213.164 C16H21+ 1 213.1638 0.99
215.143 C15H19O+ 1 215.143 -0.27
219.1165 C17H15+ 1 219.1168 -1.32
221.1323 C17H17+ 1 221.1325 -0.7
222.1404 C17H18+ 1 222.1403 0.36
223.1481 C17H19+ 1 223.1481 -0.3
224.1559 C17H20+ 1 224.156 -0.2
225.1636 C17H21+ 1 225.1638 -0.58
227.1432 C16H19O+ 1 227.143 0.72
229.1593 C16H21O+ 1 229.1587 2.63
231.1382 C15H19O2+ 1 231.138 0.85
233.1319 C18H17+ 1 233.1325 -2.26
234.1406 C18H18+ 1 234.1403 1.23
235.1481 C18H19+ 1 235.1481 0.08
236.1558 C18H20+ 1 236.156 -0.61
237.1273 C17H17O+ 1 237.1274 -0.35
237.1636 C18H21+ 1 237.1638 -0.71
239.1428 C17H19O+ 1 239.143 -0.81
239.1796 C18H23+ 1 239.1794 0.62
241.1586 C17H21O+ 1 241.1587 -0.25
243.1743 C17H23O+ 1 243.1743 -0.27
246.1393 C19H18+ 1 246.1403 -3.9
247.148 C19H19+ 1 247.1481 -0.52
248.1558 C19H20+ 1 248.156 -0.44
249.1637 C19H21+ 1 249.1638 -0.41
250.1714 C19H22+ 1 250.1716 -0.94
251.143 C18H19O+ 1 251.143 -0.03
253.1587 C18H21O+ 1 253.1587 0.07
255.1742 C18H23O+ 1 255.1743 -0.36
260.1558 C20H20+ 1 260.156 -0.47
261.1643 C20H21+ 1 261.1638 1.83
263.1793 C20H23+ 1 263.1794 -0.58
264.1872 C20H24+ 1 264.1873 -0.26
265.1595 C19H21O+ 1 265.1587 2.95
265.195 C20H25+ 1 265.1951 -0.3
266.1669 C19H22O+ 1 266.1665 1.3
267.1742 C19H23O+ 1 267.1743 -0.46
274.1717 C21H22+ 1 274.1716 0.26
279.1738 C20H23O+ 1 279.1743 -1.97
281.1899 C20H25O+ 1 281.19 -0.29
282.1977 C20H26O+ 1 282.1978 -0.33
283.2055 C20H27O+ 1 283.2056 -0.47
289.1948 C22H25+ 1 289.1951 -0.82
292.182 C21H24O+ 1 292.1822 -0.58
307.2056 C22H27O+ 1 307.2056 -0.09
310.1927 C21H26O2+ 1 310.1927 0.03
325.2161 C22H29O2+ 1 325.2162 -0.29
385.2377 C24H33O4+ 1 385.2373 0.83
PK$NUM_PEAK: 125
PK$PEAK: m/z int. rel.int.
59.0492 8660.6 8
67.0543 2857.4 2
69.0698 3286.4 3
71.0489 3435.9 3
81.0699 9447.7 8
83.0491 24780.9 23
83.0855 3331.9 3
85.0647 14223.1 13
91.0543 3297.7 3
93.0699 11234.6 10
95.0855 17958.5 16
97.0648 51944.1 48
99.0804 20547.1 19
105.0699 5788.7 5
107.0855 34163.5 31
109.0647 3440.7 3
109.1011 24108.5 22
111.0803 14382.2 13
113.0596 6375.4 5
119.0856 16827.3 15
121.0647 51827.6 48
121.1011 15836.6 14
123.0802 11390.2 10
123.1168 5973.6 5
129.0698 2714.4 2
131.0856 6587.2 6
133.1011 64240.3 59
135.0802 18579.3 17
135.1166 11835 11
137.0962 17535.9 16
141.0698 2827.6 2
143.0855 9283.1 8
145.0646 2888.8 2
145.1011 43604 40
147.0804 12020.1 11
147.1167 22344.5 20
149.0961 22752.9 21
151.1118 39212.9 36
155.0852 6331.5 5
157.1012 35024.3 32
159.0805 6044.1 5
159.1167 35383.1 32
161.0961 87269.1 81
161.1324 6929.4 6
163.1117 22247.2 20
169.1011 61895.1 57
171.0804 6289.6 5
171.1167 53654 49
173.096 49391.2 45
173.1323 20015.4 18
175.1117 155883.1 145
177.1276 14793.8 13
181.1011 5974 5
183.1168 116493.8 108
185.096 17348.5 16
185.1325 25242.6 23
187.1117 156123.3 145
188.1193 3149.3 2
189.1273 61597.3 57
193.1016 5412.1 5
195.1169 18822.7 17
196.124 4469.4 4
197.1324 39417.3 36
198.1402 24798.4 23
199.1118 8720.9 8
199.1481 29789.4 27
200.1562 9236.1 8
201.1277 21344.7 19
201.1639 6290.9 5
207.1166 14864.2 13
208.124 5492.3 5
209.1324 60962.8 56
210.1402 7221 6
211.1113 6879 6
211.1481 88894.8 82
212.1564 5818.5 5
213.1275 20911.4 19
213.164 15526.1 14
215.143 37794 35
219.1165 3715.7 3
221.1323 11495.1 10
222.1404 6538.2 6
223.1481 185996.1 173
224.1559 764348.6 711
225.1636 216453.1 201
227.1432 12848.5 11
229.1593 13487.5 12
231.1382 8149.6 7
233.1319 7395.3 6
234.1406 15151.6 14
235.1481 17673.4 16
236.1558 3852.5 3
237.1273 9372.7 8
237.1636 68617.3 63
239.1428 30260.9 28
239.1796 7428.8 6
241.1586 140556.9 130
243.1743 30356.5 28
246.1393 2364 2
247.148 30002.1 27
248.1558 3203.2 2
249.1637 130097.8 121
250.1714 12291 11
251.143 10754.5 10
253.1587 16974.5 15
255.1742 151885.9 141
260.1558 3381.8 3
261.1643 3186 2
263.1793 56483.4 52
264.1872 23372.8 21
265.1595 39363.4 36
265.195 357091.9 332
266.1669 5783.7 5
267.1742 1073709.4 999
274.1717 4982.2 4
279.1738 5162.4 4
281.1899 154079.3 143
282.1977 518570.5 482
283.2055 177036.1 164
289.1948 41107.8 38
292.182 3569.9 3
307.2056 150181.1 139
310.1927 4967.1 4
325.2161 539855.9 502
385.2377 51680.6 48
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