ACCESSION: MSBNK-LCSB-LU034304
RECORD_TITLE: Melengestrol 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 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 9761
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9757
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 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$CHROMATOGRAPHY: RETENTION_TIME 18.605 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 2252687.03125
MS$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$SPLASH: splash10-00di-0690000000-3c9bf16545921a409263
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0179 C3H3O+ 1 55.0178 0.89
55.0543 C4H7+ 1 55.0542 1.08
67.0542 C5H7+ 1 67.0542 -0.53
69.0699 C5H9+ 1 69.0699 0.93
79.0542 C6H7+ 1 79.0542 0.11
81.0698 C6H9+ 1 81.0699 -0.34
83.0492 C5H7O+ 1 83.0491 0.99
91.0542 C7H7+ 1 91.0542 -0.17
93.07 C7H9+ 1 93.0699 1.52
95.0494 C6H7O+ 1 95.0491 2.43
95.0856 C7H11+ 1 95.0855 0.41
97.0648 C6H9O+ 1 97.0648 0.08
105.0699 C8H9+ 1 105.0699 0.47
107.0491 C7H7O+ 1 107.0491 -0.59
107.0855 C8H11+ 1 107.0855 0.12
109.0648 C7H9O+ 1 109.0648 0.34
109.1015 C8H13+ 1 109.1012 2.57
111.0804 C7H11O+ 1 111.0804 -0.08
115.0543 C9H7+ 1 115.0542 0.37
117.0699 C9H9+ 1 117.0699 -0.15
119.0856 C9H11+ 1 119.0855 0.75
121.0648 C8H9O+ 1 121.0648 0.44
121.1012 C9H13+ 1 121.1012 -0.14
123.0805 C8H11O+ 1 123.0804 0.43
128.0622 C10H8+ 1 128.0621 1.48
129.0698 C10H9+ 1 129.0699 -0.87
130.0779 C10H10+ 1 130.0777 1.39
131.0857 C10H11+ 1 131.0855 1.29
133.1014 C10H13+ 1 133.1012 1.43
135.0805 C9H11O+ 1 135.0804 0.27
137.0964 C9H13O+ 1 137.0961 2.32
141.0698 C11H9+ 1 141.0699 -0.34
142.0779 C11H10+ 1 142.0777 1.72
143.0857 C11H11+ 1 143.0855 1.4
144.0936 C11H12+ 1 144.0934 1.41
145.0649 C10H9O+ 1 145.0648 1.06
145.1012 C11H13+ 1 145.1012 0.47
147.0808 C10H11O+ 1 147.0804 2.32
147.117 C11H15+ 1 147.1168 1.23
153.0699 C12H9+ 1 153.0699 0.48
154.0776 C12H10+ 1 154.0777 -0.4
155.0857 C12H11+ 1 155.0855 1.3
156.0934 C12H12+ 1 156.0934 0.62
157.0645 C11H9O+ 1 157.0648 -1.74
157.1014 C12H13+ 1 157.1012 1.12
159.0807 C11H11O+ 1 159.0804 1.78
159.1169 C12H15+ 1 159.1168 0.67
160.0885 C11H12O+ 1 160.0883 1.21
161.096 C11H13O+ 1 161.0961 -0.48
165.0702 C13H9+ 1 165.0699 1.76
166.0781 C13H10+ 1 166.0777 2.13
167.0856 C13H11+ 1 167.0855 0.31
168.0933 C13H12+ 1 168.0934 -0.13
169.1015 C13H13+ 1 169.1012 1.88
170.1092 C13H14+ 1 170.109 0.9
171.0806 C12H11O+ 1 171.0804 0.87
171.1166 C13H15+ 1 171.1168 -1.14
172.0884 C12H12O+ 1 172.0883 0.61
173.0962 C12H13O+ 1 173.0961 0.45
175.1118 C12H15O+ 1 175.1117 0.57
178.0778 C14H10+ 1 178.0777 0.29
179.0856 C14H11+ 1 179.0855 0.4
180.0933 C14H12+ 1 180.0934 -0.35
181.1012 C14H13+ 1 181.1012 0.18
182.1092 C14H14+ 1 182.109 0.95
183.1169 C14H15+ 1 183.1168 0.13
185.0961 C13H13O+ 1 185.0961 0.21
185.1327 C14H17+ 1 185.1325 1.07
187.1119 C13H15O+ 1 187.1117 1.07
191.0859 C15H11+ 1 191.0855 2.12
192.0933 C15H12+ 1 192.0934 -0.18
193.1013 C15H13+ 1 193.1012 0.72
194.1091 C15H14+ 1 194.109 0.43
195.117 C15H15+ 1 195.1168 1.08
196.125 C15H16+ 1 196.1247 1.64
197.1323 C15H17+ 1 197.1325 -1.05
204.094 C16H12+ 1 204.0934 3.04
205.101 C16H13+ 1 205.1012 -0.82
206.1092 C16H14+ 1 206.109 1.06
207.1171 C16H15+ 1 207.1168 1.23
208.1248 C16H16+ 1 208.1247 0.81
209.1325 C16H17+ 1 209.1325 0.17
210.1408 C16H18+ 1 210.1403 2.23
211.1113 C15H15O+ 1 211.1117 -1.9
211.1481 C16H19+ 1 211.1481 -0.07
217.1015 C17H13+ 1 217.1012 1.48
218.1093 C17H14+ 1 218.109 1.29
219.1168 C17H15+ 1 219.1168 0.05
220.1243 C17H16+ 1 220.1247 -1.45
221.1327 C17H17+ 1 221.1325 0.79
222.1404 C17H18+ 1 222.1403 0.4
223.1483 C17H19+ 1 223.1481 0.76
224.156 C17H20+ 1 224.156 0.03
225.1288 C16H17O+ 1 225.1274 6.2
225.1641 C17H21+ 1 225.1638 1.35
231.1173 C18H15+ 1 231.1168 2.1
232.1247 C18H16+ 1 232.1247 0.28
233.1331 C18H17+ 1 233.1325 2.85
234.1404 C18H18+ 1 234.1403 0.26
235.1482 C18H19+ 1 235.1481 0.34
236.1562 C18H20+ 1 236.156 1.01
237.1273 C17H17O+ 1 237.1274 -0.54
237.1639 C18H21+ 1 237.1638 0.39
245.1324 C19H17+ 1 245.1325 -0.33
246.1406 C19H18+ 1 246.1403 1.18
247.1482 C19H19+ 1 247.1481 0.15
249.1273 C18H17O+ 1 249.1274 -0.32
249.1644 C19H21+ 1 249.1638 2.4
250.1354 C18H18O+ 1 250.1352 0.92
251.1425 C18H19O+ 1 251.143 -2.28
251.1797 C19H23+ 1 251.1794 0.96
261.1637 C20H21+ 1 261.1638 -0.17
262.1705 C20H22+ 1 262.1716 -4.28
263.1432 C19H19O+ 1 263.143 0.6
264.1515 C19H20O+ 1 264.1509 2.52
265.1588 C19H21O+ 1 265.1587 0.52
277.1587 C20H21O+ 1 277.1587 -0.07
277.196 C21H25+ 1 277.1951 3.31
278.1668 C20H22O+ 1 278.1665 0.99
279.1745 C20H23O+ 1 279.1743 0.73
280.1818 C20H24O+ 1 280.1822 -1.27
293.191 C21H25O+ 1 293.19 3.51
294.1981 C21H26O+ 1 294.1978 0.97
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
55.0179 4910.4 13
55.0543 4888 13
67.0542 7887.8 21
69.0699 4238.7 11
79.0542 12829.6 34
81.0698 6442.3 17
83.0492 11205.9 30
91.0542 20703 56
93.07 17677 48
95.0494 3048.2 8
95.0856 10530.8 28
97.0648 28356.7 77
105.0699 28493.1 77
107.0491 3585.4 9
107.0855 18561.7 50
109.0648 5357.6 14
109.1015 3106 8
111.0804 2580.2 7
115.0543 3546.3 9
117.0699 11852.3 32
119.0856 27407.2 74
121.0648 8717.1 23
121.1012 10944 29
123.0805 3823.8 10
128.0622 6349.3 17
129.0698 13185.7 35
130.0779 5407.9 14
131.0857 18967.3 51
133.1014 18797.6 51
135.0805 6288.6 17
137.0964 3664.2 9
141.0698 3825.3 10
142.0779 17295.9 47
143.0857 18249.5 49
144.0936 5764.5 15
145.0649 5317.2 14
145.1012 51734.2 140
147.0808 4225.1 11
147.117 7613.7 20
153.0699 3460.1 9
154.0776 4015.2 10
155.0857 13381.7 36
156.0934 10353.7 28
157.0645 2786 7
157.1014 35016.5 95
159.0807 7003.2 19
159.1169 21191.2 57
160.0885 20807.7 56
161.096 7230.7 19
165.0702 10685.4 29
166.0781 2521.3 6
167.0856 14633.5 39
168.0933 5975.2 16
169.1015 25949.7 70
170.1092 2940.4 8
171.0806 7841.8 21
171.1166 9932.7 27
172.0884 17386.6 47
173.0962 13414.4 36
175.1118 44393.3 120
178.0778 3169.6 8
179.0856 17698.5 48
180.0933 10151 27
181.1012 20377.7 55
182.1092 13033.8 35
183.1169 15600.4 42
185.0961 10750.1 29
185.1327 7550.7 20
187.1119 46690.8 127
191.0859 7116.3 19
192.0933 6723.1 18
193.1013 27194.7 74
194.1091 19881.4 54
195.117 46994.5 128
196.125 8652.3 23
197.1323 13202.1 35
204.094 3522 9
205.101 10202.5 27
206.1092 50460.5 137
207.1171 53305.8 145
208.1248 18247.6 49
209.1325 37602.7 102
210.1408 11039.9 30
211.1113 2597.7 7
211.1481 7414.4 20
217.1015 4064.9 11
218.1093 4792.1 13
219.1168 14121.2 38
220.1243 14554.3 39
221.1327 366770.8 999
222.1404 35360 96
223.1483 129671 353
224.156 13843 37
225.1288 2587.3 7
225.1641 3113.3 8
231.1173 18664.6 50
232.1247 6640.7 18
233.1331 10588.8 28
234.1404 3553.3 9
235.1482 37024 100
236.1562 112515.1 306
237.1273 6551.4 17
237.1639 74791.7 203
245.1324 5636.9 15
246.1406 14556.2 39
247.1482 10589.2 28
249.1273 11408.5 31
249.1644 4350.7 11
250.1354 3738.7 10
251.1425 6337.2 17
251.1797 6112.5 16
261.1637 26741.1 72
262.1705 3092 8
263.1432 16017.7 43
264.1515 10413.8 28
265.1588 14264.6 38
277.1587 3342.5 9
277.196 2427.1 6
278.1668 2795.1 7
279.1745 91178.4 248
280.1818 4157.5 11
293.191 3671.7 10
294.1981 3333.6 9
//
