ACCESSION: MSBNK-LCSB-LU034305
RECORD_TITLE: Melengestrol 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 343
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9743
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9739
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Melengestrol acetate
CH$NAME: [(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C25H32O4
CH$EXACT_MASS: 396.2301
CH$SMILES: CC(=O)O[C@]1(C(C)=O)C(=C)C[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
CH$IUPAC: InChI=1S/C25H32O4/c1-14-11-19-20(23(5)9-7-18(28)13-21(14)23)8-10-24(6)22(19)12-15(2)25(24,16(3)26)29-17(4)27/h11,13,19-20,22H,2,7-10,12H2,1,3-6H3/t19-,20+,22+,23-,24+,25+/m1/s1
CH$LINK: CAS
5633-18-1
CH$LINK: CHEBI
34831
CH$LINK: KEGG
D04900
CH$LINK: PUBCHEM
CID:250948
CH$LINK: INCHIKEY
UDKABVSQKJNZBH-DWNQPYOZSA-N
CH$LINK: CHEMSPIDER
219803
AC$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$CHROMATOGRAPHY: RETENTION_TIME 18.605 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 397.2373
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2635865.75
MS$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$SPLASH: splash10-05fr-1980000000-fd277c1e76b3559d4ca9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0179 C3H3O+ 1 55.0178 1.1
55.0543 C4H7+ 1 55.0542 0.67
67.0542 C5H7+ 1 67.0542 -0.53
69.0337 C4H5O+ 1 69.0335 3.26
69.0699 C5H9+ 1 69.0699 -0.17
79.0543 C6H7+ 1 79.0542 0.4
81.07 C6H9+ 1 81.0699 1.82
83.0492 C5H7O+ 1 83.0491 0.44
91.0543 C7H7+ 1 91.0542 0.42
93.0699 C7H9+ 1 93.0699 -0.04
95.0491 C6H7O+ 1 95.0491 -0.38
95.0858 C7H11+ 1 95.0855 2.42
97.0649 C6H9O+ 1 97.0648 0.94
103.0543 C8H7+ 1 103.0542 0.92
105.0699 C8H9+ 1 105.0699 0.69
107.0492 C7H7O+ 1 107.0491 0.62
107.0857 C8H11+ 1 107.0855 1.4
109.0649 C7H9O+ 1 109.0648 0.9
115.0544 C9H7+ 1 115.0542 1.43
116.0621 C9H8+ 1 116.0621 0.53
117.0699 C9H9+ 1 117.0699 0.3
119.0856 C9H11+ 1 119.0855 0.75
121.0649 C8H9O+ 1 121.0648 0.82
121.1012 C9H13+ 1 121.1012 0.56
123.0804 C8H11O+ 1 123.0804 -0.62
128.0622 C10H8+ 1 128.0621 1.36
129.0699 C10H9+ 1 129.0699 -0.04
130.0777 C10H10+ 1 130.0777 -0.02
131.0855 C10H11+ 1 131.0855 -0.34
133.0646 C9H9O+ 1 133.0648 -1.15
133.1013 C10H13+ 1 133.1012 0.85
135.0804 C9H11O+ 1 135.0804 -0.52
141.0699 C11H9+ 1 141.0699 -0.13
142.0778 C11H10+ 1 142.0777 0.86
143.0855 C11H11+ 1 143.0855 0.12
144.0932 C11H12+ 1 144.0934 -0.71
145.0648 C10H9O+ 1 145.0648 -0.2
145.1013 C11H13+ 1 145.1012 0.89
147.0809 C10H11O+ 1 147.0804 2.95
147.1176 C11H15+ 1 147.1168 5.48
153.0699 C12H9+ 1 153.0699 0.18
154.0779 C12H10+ 1 154.0777 1.48
155.0857 C12H11+ 1 155.0855 0.9
156.0936 C12H12+ 1 156.0934 1.4
157.0651 C11H9O+ 1 157.0648 2.25
157.1014 C12H13+ 1 157.1012 1.22
159.0804 C11H11O+ 1 159.0804 -0.24
159.117 C12H15+ 1 159.1168 0.86
160.0882 C11H12O+ 1 160.0883 -0.12
165.0699 C13H9+ 1 165.0699 0
166.0776 C13H10+ 1 166.0777 -0.35
167.0854 C13H11+ 1 167.0855 -0.7
168.0932 C13H12+ 1 168.0934 -0.76
169.1012 C13H13+ 1 169.1012 0.34
170.1091 C13H14+ 1 170.109 0.63
171.0806 C12H11O+ 1 171.0804 0.87
171.1164 C13H15+ 1 171.1168 -2.66
172.0882 C12H12O+ 1 172.0883 -0.18
173.0962 C12H13O+ 1 173.0961 0.63
175.1117 C12H15O+ 1 175.1117 -0.13
178.0779 C14H10+ 1 178.0777 0.98
179.0855 C14H11+ 1 179.0855 -0.29
180.0933 C14H12+ 1 180.0934 -0.1
181.1013 C14H13+ 1 181.1012 0.85
182.1092 C14H14+ 1 182.109 1.2
183.1171 C14H15+ 1 183.1168 1.3
185.0963 C13H13O+ 1 185.0961 0.87
187.1121 C13H15O+ 1 187.1117 1.72
190.078 C15H10+ 1 190.0777 1.38
191.0856 C15H11+ 1 191.0855 0.44
192.0935 C15H12+ 1 192.0934 0.62
193.1013 C15H13+ 1 193.1012 0.8
194.1091 C15H14+ 1 194.109 0.51
195.1171 C15H15+ 1 195.1168 1.31
196.1249 C15H16+ 1 196.1247 1.49
197.1325 C15H17+ 1 197.1325 0.34
202.0771 C16H10+ 1 202.0777 -2.87
203.0858 C16H11+ 1 203.0855 1.37
204.094 C16H12+ 1 204.0934 3.19
205.1014 C16H13+ 1 205.1012 1.26
206.1091 C16H14+ 1 206.109 0.69
207.117 C16H15+ 1 207.1168 0.93
208.1248 C16H16+ 1 208.1247 0.52
209.1325 C16H17+ 1 209.1325 0.03
210.1399 C16H18+ 1 210.1403 -1.91
211.1123 C15H15O+ 1 211.1117 2.79
211.1482 C16H19+ 1 211.1481 0.22
216.0938 C17H12+ 1 216.0934 1.96
217.1014 C17H13+ 1 217.1012 0.85
218.1098 C17H14+ 1 218.109 3.88
219.1165 C17H15+ 1 219.1168 -1.62
220.1251 C17H16+ 1 220.1247 1.88
221.1326 C17H17+ 1 221.1325 0.45
222.1401 C17H18+ 1 222.1403 -0.84
223.1482 C17H19+ 1 223.1481 0.42
224.1563 C17H20+ 1 224.156 1.4
229.1017 C18H13+ 1 229.1012 2.07
230.1093 C18H14+ 1 230.109 1.23
231.1167 C18H15+ 1 231.1168 -0.54
232.1249 C18H16+ 1 232.1247 0.93
233.1328 C18H17+ 1 233.1325 1.41
234.1409 C18H18+ 1 234.1403 2.73
235.1124 C17H15O+ 1 235.1117 2.84
235.1482 C18H19+ 1 235.1481 0.21
236.1558 C18H20+ 1 236.156 -0.8
237.1275 C17H17O+ 1 237.1274 0.55
237.1639 C18H21+ 1 237.1638 0.32
245.1331 C19H17+ 1 245.1325 2.6
246.1401 C19H18+ 1 246.1403 -0.86
247.1488 C19H19+ 1 247.1481 2.74
249.127 C18H17O+ 1 249.1274 -1.55
249.1638 C19H21+ 1 249.1638 0.25
250.1352 C18H18O+ 1 250.1352 -0.12
251.1426 C18H19O+ 1 251.143 -1.92
251.1779 C19H23+ 1 251.1794 -6.27
261.164 C20H21+ 1 261.1638 0.88
263.1431 C19H19O+ 1 263.143 0.25
264.1514 C19H20O+ 1 264.1509 2.06
265.1587 C19H21O+ 1 265.1587 0.06
277.1589 C20H21O+ 1 277.1587 0.7
279.1742 C20H23O+ 1 279.1743 -0.47
PK$NUM_PEAK: 121
PK$PEAK: m/z int. rel.int.
55.0179 4056.7 16
55.0543 8247.8 33
67.0542 10389.8 42
69.0337 2314.1 9
69.0699 6680 27
79.0543 15268.3 61
81.07 5822.2 23
83.0492 16472.3 66
91.0543 42334 171
93.0699 16432.6 66
95.0491 6832.1 27
95.0858 3221.6 13
97.0649 30054.5 121
103.0543 4732.9 19
105.0699 48267.3 195
107.0492 4107.6 16
107.0857 11652.3 47
109.0649 4612.1 18
115.0544 9070.7 36
116.0621 3437.2 13
117.0699 21584.2 87
119.0856 25460.2 102
121.0649 4710.5 19
121.1012 2984.7 12
123.0804 2617.9 10
128.0622 17477.5 70
129.0699 25237.2 102
130.0777 10791.6 43
131.0855 21536.1 87
133.0646 3135 12
133.1013 12676.7 51
135.0804 2412.4 9
141.0699 14240.9 57
142.0778 32723.1 132
143.0855 26711.6 108
144.0932 9388.2 37
145.0648 14827.6 59
145.1013 29443.9 119
147.0809 3015 12
147.1176 2873.3 11
153.0699 12302.5 49
154.0779 10568.9 42
155.0857 24743 100
156.0936 11735.3 47
157.0651 8284.1 33
157.1014 19145.2 77
159.0804 9628.8 38
159.117 8998.3 36
160.0882 26358 106
165.0699 22701.8 91
166.0776 12865.9 52
167.0854 16093.6 65
168.0932 9323.5 37
169.1012 22103.4 89
170.1091 2213.2 8
171.0806 8031.9 32
171.1164 4038.2 16
172.0882 14296.5 57
173.0962 9965.2 40
175.1117 16794.1 67
178.0779 11864.2 47
179.0855 47092 190
180.0933 17984.1 72
181.1013 31431.7 127
182.1092 9411.5 38
183.1171 9230.6 37
185.0963 5686.5 22
187.1121 10618.9 42
190.078 3673.5 14
191.0856 31269 126
192.0935 25437.9 102
193.1013 66570.1 269
194.1091 27092.5 109
195.1171 41206.7 166
196.1249 6399.7 25
197.1325 4766.5 19
202.0771 2677.1 10
203.0858 6538 26
204.094 5594.7 22
205.1014 26684.4 107
206.1091 123438.4 499
207.117 84360.1 341
208.1248 27701.3 112
209.1325 28109.3 113
210.1399 2843.1 11
211.1123 2639.4 10
211.1482 3152.5 12
216.0938 6547.6 26
217.1014 9686.5 39
218.1098 4277.6 17
219.1165 11693.8 47
220.1251 12862.9 52
221.1326 247053.1 999
222.1401 21664.7 87
223.1482 59846.2 241
224.1563 2596.1 10
229.1017 2464.5 9
230.1093 3719.5 15
231.1167 24843.9 100
232.1249 8366.2 33
233.1328 7518.4 30
234.1409 3469.9 14
235.1124 3625.7 14
235.1482 29578.8 119
236.1558 9308.1 37
237.1275 2761.3 11
237.1639 13995.8 56
245.1331 7755.5 31
246.1401 10874.3 43
247.1488 6328.1 25
249.127 12753.8 51
249.1638 2280.1 9
250.1352 3061.6 12
251.1426 3469.3 14
251.1779 2254 9
261.164 11250.1 45
263.1431 12070.6 48
264.1514 10220.4 41
265.1587 3733.9 15
277.1589 4144.1 16
279.1742 19265 77
//
