ACCESSION: MSBNK-LCSB-LU072706
RECORD_TITLE: Megestrol acetate; LC-ESI-QFT; MS2; CE: 90; 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 9556
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9555
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 7754677.75
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: splash10-054o-2910000000-1d4cca8ae33dbf827c58
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0021 C3HO+ 1 53.0022 -1.35
53.0386 C4H5+ 1 53.0386 0.29
55.0178 C3H3O+ 1 55.0178 0.11
55.0542 C4H7+ 1 55.0542 -0.32
57.0698 C4H9+ 1 57.0699 -1.67
59.0491 C3H7O+ 1 59.0491 -0.5
65.0385 C5H5+ 1 65.0386 -0.96
67.0542 C5H7+ 1 67.0542 -0.47
69.0333 C4H5O+ 1 69.0335 -2.75
69.0699 C5H9+ 1 69.0699 -0.11
71.0491 C4H7O+ 1 71.0491 -0.36
77.0385 C6H5+ 1 77.0386 -1.03
79.0542 C6H7+ 1 79.0542 -0.4
81.0698 C6H9+ 1 81.0699 -0.36
83.0491 C5H7O+ 1 83.0491 -0.33
91.0542 C7H7+ 1 91.0542 -0.07
93.0699 C7H9+ 1 93.0699 0.14
95.0491 C6H7O+ 1 95.0491 -0.22
95.0855 C7H11+ 1 95.0855 -0.31
97.0648 C6H9O+ 1 97.0648 0.15
103.0542 C8H7+ 1 103.0542 -0.6
105.0699 C8H9+ 1 105.0699 0.07
107.0491 C7H7O+ 1 107.0491 -0.35
107.0854 C8H11+ 1 107.0855 -0.86
109.0648 C7H9O+ 1 109.0648 0.28
109.1009 C8H13+ 1 109.1012 -2.24
111.0805 C7H11O+ 1 111.0804 0.49
115.0542 C9H7+ 1 115.0542 -0.15
116.0621 C9H8+ 1 116.0621 0.28
117.0699 C9H9+ 1 117.0699 -0.14
118.0781 C9H10+ 1 118.0777 3.45
119.0855 C9H11+ 1 119.0855 0.19
121.0648 C8H9O+ 1 121.0648 -0.25
121.1012 C9H13+ 1 121.1012 0.06
123.0804 C8H11O+ 1 123.0804 -0.67
128.062 C10H8+ 1 128.0621 -0.29
129.0698 C10H9+ 1 129.0699 -0.38
130.0777 C10H10+ 1 130.0777 0.11
131.0855 C10H11+ 1 131.0855 -0.34
132.0568 C9H8O+ 1 132.057 -1.06
132.0932 C10H12+ 1 132.0934 -1.24
133.0647 C9H9O+ 1 133.0648 -1.03
133.1011 C10H13+ 1 133.1012 -0.52
135.0801 C9H11O+ 1 135.0804 -2.21
137.0962 C9H13O+ 1 137.0961 0.98
141.0698 C11H9+ 1 141.0699 -0.24
142.0777 C11H10+ 1 142.0777 0.1
143.0855 C11H11+ 1 143.0855 0.02
144.0569 C10H8O+ 1 144.057 -0.54
144.0934 C11H12+ 1 144.0934 0.03
145.0648 C10H9O+ 1 145.0648 0.32
145.1012 C11H13+ 1 145.1012 -0.16
146.0725 C10H10O+ 1 146.0726 -0.71
147.0804 C10H11O+ 1 147.0804 -0.16
147.1167 C11H15+ 1 147.1168 -0.64
152.062 C12H8+ 1 152.0621 -0.13
153.0698 C12H9+ 1 153.0699 -0.41
154.0776 C12H10+ 1 154.0777 -0.38
155.0855 C12H11+ 1 155.0855 -0.26
156.0933 C12H12+ 1 156.0934 -0.63
157.0649 C11H9O+ 1 157.0648 0.71
157.1012 C12H13+ 1 157.1012 0.08
158.0724 C11H10O+ 1 158.0726 -1.39
158.1087 C12H14+ 1 158.109 -2.22
159.0805 C11H11O+ 1 159.0804 0.27
159.1167 C12H15+ 1 159.1168 -0.65
160.0883 C11H12O+ 1 160.0883 0
161.096 C11H13O+ 1 161.0961 -0.45
165.0699 C13H9+ 1 165.0699 0.03
166.0777 C13H10+ 1 166.0777 -0.23
167.0855 C13H11+ 1 167.0855 -0.21
168.0934 C13H12+ 1 168.0934 -0.01
169.1012 C13H13+ 1 169.1012 -0.08
170.0725 C12H10O+ 1 170.0726 -0.46
170.1091 C13H14+ 1 170.109 0.74
171.0804 C12H11O+ 1 171.0804 -0.35
171.1168 C13H15+ 1 171.1168 -0.31
172.0881 C12H12O+ 1 172.0883 -0.87
173.0959 C12H13O+ 1 173.0961 -0.85
174.1042 C12H14O+ 1 174.1039 1.89
175.1115 C12H15O+ 1 175.1117 -1.15
178.0777 C14H10+ 1 178.0777 -0.2
179.0855 C14H11+ 1 179.0855 -0.1
180.0932 C14H12+ 1 180.0934 -0.85
181.1011 C14H13+ 1 181.1012 -0.23
182.1091 C14H14+ 1 182.109 0.71
183.1169 C14H15+ 1 183.1168 0.14
184.1245 C14H16+ 1 184.1247 -0.76
185.096 C13H13O+ 1 185.0961 -0.61
185.1324 C14H17+ 1 185.1325 -0.32
187.1118 C13H15O+ 1 187.1117 0.34
190.0776 C15H10+ 1 190.0777 -0.54
191.0853 C15H11+ 1 191.0855 -1.16
192.0932 C15H12+ 1 192.0934 -0.57
193.1012 C15H13+ 1 193.1012 0.24
194.1091 C15H14+ 1 194.109 0.27
195.1169 C15H15+ 1 195.1168 0.52
196.1248 C15H16+ 1 196.1247 0.62
197.0961 C14H13O+ 1 197.0961 -0.01
197.1325 C15H17+ 1 197.1325 -0.05
198.104 C14H14O+ 1 198.1039 0.32
198.1398 C15H18+ 1 198.1403 -2.65
199.1116 C14H15O+ 1 199.1117 -0.65
199.148 C15H19+ 1 199.1481 -0.62
203.0853 C16H11+ 1 203.0855 -1.11
204.0935 C16H12+ 1 204.0934 0.94
205.1012 C16H13+ 1 205.1012 0.21
206.1088 C16H14+ 1 206.109 -1.09
207.1169 C16H15+ 1 207.1168 0.12
208.1246 C16H16+ 1 208.1247 -0.22
209.1325 C16H17+ 1 209.1325 -0.05
210.1044 C15H14O+ 1 210.1039 2.12
210.1402 C16H18+ 1 210.1403 -0.68
211.1119 C15H15O+ 1 211.1117 0.7
211.148 C16H19+ 1 211.1481 -0.72
212.1194 C15H16O+ 1 212.1196 -0.93
213.1273 C15H17O+ 1 213.1274 -0.33
217.1012 C17H13+ 1 217.1012 -0.05
218.1089 C17H14+ 1 218.109 -0.51
219.1166 C17H15+ 1 219.1168 -0.83
220.1248 C17H16+ 1 220.1247 0.86
221.1325 C17H17+ 1 221.1325 0.26
222.1038 C16H14O+ 1 222.1039 -0.36
222.1411 C17H18+ 1 222.1403 3.72
223.112 C16H15O+ 1 223.1117 1.24
223.148 C17H19+ 1 223.1481 -0.44
224.1201 C16H16O+ 1 224.1196 2.35
224.1558 C17H20+ 1 224.156 -0.75
225.1275 C16H17O+ 1 225.1274 0.34
225.1639 C17H21+ 1 225.1638 0.43
231.117 C18H15+ 1 231.1168 0.9
233.1325 C18H17+ 1 233.1325 0.16
234.1397 C18H18+ 1 234.1403 -2.75
235.1473 C18H19+ 1 235.1481 -3.49
236.1199 C17H16O+ 1 236.1196 1.37
237.1274 C17H17O+ 1 237.1274 0.23
238.1355 C17H18O+ 1 238.1352 1.21
239.1429 C17H19O+ 1 239.143 -0.56
244.1245 C19H16+ 1 244.1247 -0.54
249.164 C19H21+ 1 249.1638 0.87
251.1428 C18H19O+ 1 251.143 -0.88
252.1509 C18H20O+ 1 252.1509 0.05
265.159 C19H21O+ 1 265.1587 1
266.1659 C19H22O+ 1 266.1665 -2.25
267.1743 C19H23O+ 1 267.1743 -0.34
PK$NUM_PEAK: 145
PK$PEAK: m/z int. rel.int.
53.0021 9326.6 24
53.0386 20614.8 54
55.0178 21143.3 55
55.0542 63519.9 166
57.0698 8050.9 21
59.0491 14208.2 37
65.0385 20441.3 53
67.0542 70627.1 185
69.0333 7345.2 19
69.0699 16906.2 44
71.0491 2666.3 7
77.0385 6312.2 16
79.0542 111963.5 294
81.0698 51617.7 135
83.0491 71090.6 186
91.0542 255298.6 670
93.0699 85362.1 224
95.0491 47912.7 125
95.0855 20882.7 54
97.0648 98149.2 257
103.0542 31551 82
105.0699 240883.6 632
107.0491 24129.4 63
107.0854 33056.4 86
109.0648 18335.9 48
109.1009 4575.6 12
111.0805 5137.7 13
115.0542 56010.2 147
116.0621 19789.8 51
117.0699 77448.3 203
118.0781 4775.9 12
119.0855 102313.6 268
121.0648 31875.4 83
121.1012 10035.7 26
123.0804 7531.9 19
128.062 106240 279
129.0698 118219.8 310
130.0777 45194 118
131.0855 95006.5 249
132.0568 5201.9 13
132.0932 4289 11
133.0647 11903.3 31
133.1011 46981.3 123
135.0801 4375.6 11
137.0962 3121.5 8
141.0698 121451.8 319
142.0777 127238.1 334
143.0855 87502.7 229
144.0569 8290.2 21
144.0934 20436.6 53
145.0648 45207.8 118
145.1012 61030.1 160
146.0725 10263.7 26
147.0804 14167.8 37
147.1167 14851.3 39
152.062 23912 62
153.0698 87922.6 230
154.0776 45665.7 119
155.0855 151513.7 398
156.0933 46490.5 122
157.0649 24971.5 65
157.1012 50269.3 132
158.0724 15162.5 39
158.1087 3741.6 9
159.0805 29560.7 77
159.1167 12819.8 33
160.0883 34514 90
161.096 13222.7 34
165.0699 125549.6 329
166.0777 47830.8 125
167.0855 198954.4 522
168.0934 67191.8 176
169.1012 138446.1 363
170.0725 5220.4 13
170.1091 20847.6 54
171.0804 23282.9 61
171.1168 26014.3 68
172.0881 17785.1 46
173.0959 42138.5 110
174.1042 3110.7 8
175.1115 13724 36
178.0777 63643.9 167
179.0855 380291.6 999
180.0932 65676.4 172
181.1011 139316.9 365
182.1091 37204.4 97
183.1169 115846.3 304
184.1245 5789.6 15
185.096 6480.8 17
185.1324 17909.8 47
187.1118 11778.4 30
190.0776 8153 21
191.0853 27476.2 72
192.0932 51599 135
193.1012 154630.6 406
194.1091 324580.3 852
195.1169 97196.4 255
196.1248 28388.9 74
197.0961 8683.3 22
197.1325 43466.3 114
198.104 5003.3 13
198.1398 2785.7 7
199.1116 4208.8 11
199.148 3944.1 10
203.0853 14023.7 36
204.0935 21049.5 55
205.1012 35765.9 93
206.1088 20011.5 52
207.1169 67874.8 178
208.1246 53301.3 140
209.1325 218629 574
210.1044 4358.3 11
210.1402 15202.2 39
211.1119 17053.6 44
211.148 23199.2 60
212.1194 10714.1 28
213.1273 2724.5 7
217.1012 7121 18
218.1089 6777 17
219.1166 43282.6 113
220.1248 12507.2 32
221.1325 21281.1 55
222.1038 3481.4 9
222.1411 2528.6 6
223.112 9401.2 24
223.148 51209.1 134
224.1201 4310 11
224.1558 5793.8 15
225.1275 10462.2 27
225.1639 3248.4 8
231.117 3334.5 8
233.1325 10781.1 28
234.1397 11472.6 30
235.1473 12235.4 32
236.1199 5005 13
237.1274 24223.5 63
238.1355 7400.3 19
239.1429 5734.3 15
244.1245 2379.6 6
249.164 18032.2 47
251.1428 15500.8 40
252.1509 7816.8 20
265.159 3632.6 9
266.1659 2570.4 6
267.1743 22611 59
//
