ACCESSION: MSBNK-LCSB-LU072705
RECORD_TITLE: Megestrol acetate; LC-ESI-QFT; MS2; CE: 75; 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 9604
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9603
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 6449846.5
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: splash10-0a4l-1930000000-469dd2b0c972139c3a97
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 1.74
53.0386 C4H5+ 1 53.0386 0.07
55.0179 C3H3O+ 1 55.0178 0.39
55.0542 C4H7+ 1 55.0542 0.03
57.0698 C4H9+ 1 57.0699 -0.8
59.0491 C3H7O+ 1 59.0491 -1.41
65.0385 C5H5+ 1 65.0386 -0.84
67.0542 C5H7+ 1 67.0542 0.09
69.0334 C4H5O+ 1 69.0335 -0.87
69.0698 C5H9+ 1 69.0699 -1.43
71.049 C4H7O+ 1 71.0491 -1.97
79.0542 C6H7+ 1 79.0542 -0.01
81.0699 C6H9+ 1 81.0699 0.77
83.0492 C5H7O+ 1 83.0491 0.12
85.0646 C5H9O+ 1 85.0648 -2.05
91.0543 C7H7+ 1 91.0542 0.44
93.0699 C7H9+ 1 93.0699 0.55
95.0491 C6H7O+ 1 95.0491 -0.3
95.0856 C7H11+ 1 95.0855 0.41
97.0648 C6H9O+ 1 97.0648 0.38
103.0542 C8H7+ 1 103.0542 -0.67
105.0699 C8H9+ 1 105.0699 0.5
107.0491 C7H7O+ 1 107.0491 -0.28
107.0855 C8H11+ 1 107.0855 0.21
109.0649 C7H9O+ 1 109.0648 0.98
109.1013 C8H13+ 1 109.1012 1.11
111.0804 C7H11O+ 1 111.0804 -0.06
115.0541 C9H7+ 1 115.0542 -0.81
116.062 C9H8+ 1 116.0621 -0.37
117.0699 C9H9+ 1 117.0699 0.06
118.0776 C9H10+ 1 118.0777 -1.27
119.0856 C9H11+ 1 119.0855 0.38
121.0648 C8H9O+ 1 121.0648 -0.18
121.1011 C9H13+ 1 121.1012 -0.69
123.0804 C8H11O+ 1 123.0804 -0.73
128.062 C10H8+ 1 128.0621 -0.29
129.0699 C10H9+ 1 129.0699 -0.15
130.0777 C10H10+ 1 130.0777 -0.13
131.0856 C10H11+ 1 131.0855 0.25
132.057 C9H8O+ 1 132.057 0.45
132.0934 C10H12+ 1 132.0934 0.04
133.0649 C9H9O+ 1 133.0648 1.04
133.1012 C10H13+ 1 133.1012 0.06
135.0804 C9H11O+ 1 135.0804 -0.4
135.117 C10H15+ 1 135.1168 1.12
137.096 C9H13O+ 1 137.0961 -0.8
141.0699 C11H9+ 1 141.0699 0.3
142.0777 C11H10+ 1 142.0777 0.32
143.0856 C11H11+ 1 143.0855 0.34
144.0568 C10H8O+ 1 144.057 -1.18
144.0935 C11H12+ 1 144.0934 0.88
145.0648 C10H9O+ 1 145.0648 -0.1
145.1013 C11H13+ 1 145.1012 0.58
146.073 C10H10O+ 1 146.0726 2.64
146.109 C11H14+ 1 146.109 -0.03
147.0806 C10H11O+ 1 147.0804 1.29
147.1169 C11H15+ 1 147.1168 0.19
149.0959 C10H13O+ 1 149.0961 -1.15
152.0621 C12H8+ 1 152.0621 0.07
153.0699 C12H9+ 1 153.0699 -0.11
154.0776 C12H10+ 1 154.0777 -0.38
155.0855 C12H11+ 1 155.0855 -0.16
156.0934 C12H12+ 1 156.0934 0.25
157.0649 C11H9O+ 1 157.0648 0.71
157.1012 C12H13+ 1 157.1012 0.08
158.0725 C11H10O+ 1 158.0726 -0.81
158.1089 C12H14+ 1 158.109 -0.87
159.0805 C11H11O+ 1 159.0804 0.36
159.117 C12H15+ 1 159.1168 0.88
160.0883 C11H12O+ 1 160.0883 0.38
161.0961 C11H13O+ 1 161.0961 0.11
161.1324 C12H17+ 1 161.1325 -0.6
162.104 C11H14O+ 1 162.1039 0.6
165.0699 C13H9+ 1 165.0699 0.31
166.0778 C13H10+ 1 166.0777 0.78
167.0856 C13H11+ 1 167.0855 0.34
168.0934 C13H12+ 1 168.0934 0.17
169.1012 C13H13+ 1 169.1012 0.19
170.0725 C12H10O+ 1 170.0726 -0.82
170.1091 C13H14+ 1 170.109 0.48
171.0807 C12H11O+ 1 171.0804 1.7
171.1168 C13H15+ 1 171.1168 0.04
172.0882 C12H12O+ 1 172.0883 -0.33
172.125 C13H16+ 1 172.1247 2.1
173.0963 C12H13O+ 1 173.0961 0.92
173.1326 C13H17+ 1 173.1325 0.78
174.1038 C12H14O+ 1 174.1039 -0.39
175.1118 C12H15O+ 1 175.1117 0.07
178.0776 C14H10+ 1 178.0777 -0.37
179.0856 C14H11+ 1 179.0855 0.16
180.0933 C14H12+ 1 180.0934 -0.08
181.1012 C14H13+ 1 181.1012 0.1
182.1092 C14H14+ 1 182.109 1.04
183.1169 C14H15+ 1 183.1168 0.39
184.1246 C14H16+ 1 184.1247 -0.01
185.0963 C13H13O+ 1 185.0961 1.21
185.1326 C14H17+ 1 185.1325 0.5
186.1035 C13H14O+ 1 186.1039 -2.14
187.1117 C13H15O+ 1 187.1117 0.01
188.1196 C13H16O+ 1 188.1196 0.11
190.0781 C15H10+ 1 190.0777 2.19
191.0857 C15H11+ 1 191.0855 0.92
192.0934 C15H12+ 1 192.0934 0.38
193.1013 C15H13+ 1 193.1012 0.72
194.1091 C15H14+ 1 194.109 0.66
195.1169 C15H15+ 1 195.1168 0.37
196.1248 C15H16+ 1 196.1247 0.62
197.0964 C14H13O+ 1 197.0961 1.54
197.1325 C15H17+ 1 197.1325 0.18
198.1045 C14H14O+ 1 198.1039 2.79
198.1405 C15H18+ 1 198.1403 0.97
199.112 C14H15O+ 1 199.1117 1.26
199.1481 C15H19+ 1 199.1481 -0.08
203.0853 C16H11+ 1 203.0855 -0.96
204.0936 C16H12+ 1 204.0934 1.09
205.1014 C16H13+ 1 205.1012 0.88
206.1089 C16H14+ 1 206.109 -0.28
207.1169 C16H15+ 1 207.1168 0.56
208.1247 C16H16+ 1 208.1247 0.36
209.1325 C16H17+ 1 209.1325 0.24
210.1037 C15H14O+ 1 210.1039 -1.22
210.1403 C16H18+ 1 210.1403 -0.02
211.1117 C15H15O+ 1 211.1117 -0.03
211.1482 C16H19+ 1 211.1481 0.15
212.1189 C15H16O+ 1 212.1196 -3.24
213.1276 C15H17O+ 1 213.1274 0.74
217.101 C17H13+ 1 217.1012 -0.69
218.109 C17H14+ 1 218.109 -0.03
219.1168 C17H15+ 1 219.1168 -0.07
220.1247 C17H16+ 1 220.1247 0.17
221.1326 C17H17+ 1 221.1325 0.33
222.104 C16H14O+ 1 222.1039 0.47
222.1404 C17H18+ 1 222.1403 0.5
223.1115 C16H15O+ 1 223.1117 -0.95
223.1482 C17H19+ 1 223.1481 0.32
224.1201 C16H16O+ 1 224.1196 2.35
224.156 C17H20+ 1 224.156 0.41
225.1276 C16H17O+ 1 225.1274 1.08
225.164 C17H21+ 1 225.1638 1.04
231.1172 C18H15+ 1 231.1168 1.43
233.1327 C18H17+ 1 233.1325 0.75
234.1404 C18H18+ 1 234.1403 0.31
235.148 C18H19+ 1 235.1481 -0.64
236.1192 C17H16O+ 1 236.1196 -1.61
237.1275 C17H17O+ 1 237.1274 0.42
237.1637 C18H21+ 1 237.1638 -0.13
238.1354 C17H18O+ 1 238.1352 0.83
239.1437 C17H19O+ 1 239.143 2.57
239.1795 C18H23+ 1 239.1794 0.3
244.1239 C19H16+ 1 244.1247 -2.91
245.1328 C19H17+ 1 245.1325 1.29
247.1481 C19H19+ 1 247.1481 -0.15
249.1637 C19H21+ 1 249.1638 -0.17
251.1429 C18H19O+ 1 251.143 -0.52
252.1512 C18H20O+ 1 252.1509 1.14
253.1586 C18H21O+ 1 253.1587 -0.41
263.18 C20H23+ 1 263.1794 2.09
265.1587 C19H21O+ 1 265.1587 -0.15
265.1951 C20H25+ 1 265.1951 -0.07
266.1677 C19H22O+ 1 266.1665 4.62
267.1744 C19H23O+ 1 267.1743 0.23
281.1914 C20H25O+ 1 281.19 4.92
282.1973 C20H26O+ 1 282.1978 -1.74
PK$NUM_PEAK: 163
PK$PEAK: m/z int. rel.int.
53.0023 2515.3 4
53.0386 11871.9 19
55.0179 18002.9 30
55.0542 44715.6 75
57.0698 10170.3 17
59.0491 14855.6 25
65.0385 4452.9 7
67.0542 57092.6 96
69.0334 4512.2 7
69.0698 22636.3 38
71.049 3877.7 6
79.0542 71447.2 120
81.0699 53774.4 90
83.0492 81273.6 136
85.0646 7608.7 12
91.0543 141141.1 237
93.0699 87859 147
95.0491 24855.6 41
95.0856 31444.8 52
97.0648 125876.3 211
103.0542 13421.2 22
105.0699 178366.3 300
107.0491 24230.2 40
107.0855 50852.9 85
109.0649 19447.5 32
109.1013 12275.9 20
111.0804 9663.4 16
115.0541 25426.6 42
116.062 7065.5 11
117.0699 55512 93
118.0776 2886.6 4
119.0856 106516.2 179
121.0648 33453.7 56
121.1011 20909.4 35
123.0804 11946.6 20
128.062 47868.7 80
129.0699 75015.1 126
130.0777 25440.3 42
131.0856 90941.9 153
132.057 2911.7 4
132.0934 2500.4 4
133.0649 14038.6 23
133.1012 92729.5 156
135.0804 14274.2 24
135.117 6276.9 10
137.096 5080.2 8
141.0699 50816 85
142.0777 113845.3 191
143.0856 89494.6 150
144.0568 6111.9 10
144.0935 23096.8 38
145.0648 26037.2 43
145.1013 91490.3 154
146.073 5669 9
146.109 7349.7 12
147.0806 19213.9 32
147.1169 22809.6 38
149.0959 7324.6 12
152.0621 5741.1 9
153.0699 34885.3 58
154.0776 28918.3 48
155.0855 124094.7 208
156.0934 52224.9 87
157.0649 12235 20
157.1012 76426.3 128
158.0725 14067.9 23
158.1089 7033.1 11
159.0805 25546.3 43
159.117 31221.1 52
160.0883 41373.5 69
161.0961 30845 51
161.1324 4559.3 7
162.104 2883 4
165.0699 47940.9 80
166.0778 26577.8 44
167.0856 140316.2 236
168.0934 48276.2 81
169.1012 142224.9 239
170.0725 2774.9 4
170.1091 19134.4 32
171.0807 23316.1 39
171.1168 50530.2 85
172.0882 27272.5 45
172.125 2713.7 4
173.0963 64739.4 108
173.1326 11154.7 18
174.1038 5024.7 8
175.1118 53375.1 89
178.0776 18760.1 31
179.0856 169948 286
180.0933 45647.7 76
181.1012 112801.4 189
182.1092 37428.6 63
183.1169 206503.7 347
184.1246 10816.4 18
185.0963 12658.5 21
185.1326 33699.7 56
186.1035 2730.6 4
187.1117 46334.6 77
188.1196 4157.1 6
190.0781 3776.6 6
191.0857 16945.3 28
192.0934 26676.3 44
193.1013 109196.7 183
194.1091 246033.7 414
195.1169 113315 190
196.1248 35758.5 60
197.0964 11149.5 18
197.1325 98517.6 165
198.1045 4216.1 7
198.1405 17024.6 28
199.112 8059 13
199.1481 20942.8 35
203.0853 5011.9 8
204.0936 8428.6 14
205.1014 19067.7 32
206.1089 16224.2 27
207.1169 81026 136
208.1247 65890.6 110
209.1325 593481.7 999
210.1037 5670.5 9
210.1403 39794.7 66
211.1117 28913.2 48
211.1482 95747 161
212.1189 10941.3 18
213.1276 6777.8 11
217.101 7949.6 13
218.109 7384.3 12
219.1168 52016.2 87
220.1247 15905 26
221.1326 29280.6 49
222.104 2498.7 4
222.1404 10666 17
223.1115 6561.8 11
223.1482 125782 211
224.1201 4228.9 7
224.156 55173.2 92
225.1276 18475.1 31
225.164 20058.5 33
231.1172 2982.6 5
233.1327 13684.2 23
234.1404 27082.6 45
235.148 25509.9 42
236.1192 3346.7 5
237.1275 21209.4 35
237.1637 5636.2 9
238.1354 10282.3 17
239.1437 13625.7 22
239.1795 5588.5 9
244.1239 2966 4
245.1328 3375.5 5
247.1481 3768.3 6
249.1637 50550.6 85
251.1429 34521.7 58
252.1512 13849.6 23
253.1586 8430.2 14
263.18 3556.8 5
265.1587 8699.1 14
265.1951 4252.2 7
266.1677 3993.4 6
267.1744 120253.7 202
281.1914 5034.4 8
282.1973 3695.5 6
//
