ACCESSION: MSBNK-LCSB-LU034303
RECORD_TITLE: Melengestrol acetate; LC-ESI-QFT; MS2; CE: 45; 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 9788
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9784
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 1670468.0625
MS$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$SPLASH: splash10-009i-0490000000-d7382f490008780430d5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0697 C5H9+ 1 69.0699 -2.16
79.0541 C6H7+ 1 79.0542 -1.05
81.0699 C6H9+ 1 81.0699 -0.06
83.0491 C5H7O+ 1 83.0491 -0.75
91.0542 C7H7+ 1 91.0542 0.16
93.0699 C7H9+ 1 93.0699 -0.12
95.0855 C7H11+ 1 95.0855 0.01
97.0648 C6H9O+ 1 97.0648 0.47
105.0699 C8H9+ 1 105.0699 0.33
107.0856 C8H11+ 1 107.0855 0.26
109.0648 C7H9O+ 1 109.0648 0.2
109.1011 C8H13+ 1 109.1012 -0.3
111.0804 C7H11O+ 1 111.0804 -0.76
117.0699 C9H9+ 1 117.0699 -0.09
119.0856 C9H11+ 1 119.0855 0.88
121.0647 C8H9O+ 1 121.0648 -0.44
121.1013 C9H13+ 1 121.1012 1.38
129.0698 C10H9+ 1 129.0699 -0.28
130.0782 C10H10+ 1 130.0777 4.09
131.0854 C10H11+ 1 131.0855 -1.04
133.1012 C10H13+ 1 133.1012 0.17
135.0802 C9H11O+ 1 135.0804 -1.87
137.0961 C9H13O+ 1 137.0961 0.42
142.0777 C11H10+ 1 142.0777 0.11
143.0853 C11H11+ 1 143.0855 -1.37
145.1012 C11H13+ 1 145.1012 0.26
147.0805 C10H11O+ 1 147.0804 0.46
147.1168 C11H15+ 1 147.1168 -0.43
149.0962 C10H13O+ 1 149.0961 0.79
151.1115 C10H15O+ 1 151.1117 -1.4
155.0857 C12H11+ 1 155.0855 0.8
156.0936 C12H12+ 1 156.0934 1.6
157.1012 C12H13+ 1 157.1012 0.15
159.0809 C11H11O+ 1 159.0804 2.74
159.1169 C12H15+ 1 159.1168 0.48
160.0887 C11H12O+ 1 160.0883 2.83
161.096 C11H13O+ 1 161.0961 -0.77
163.1119 C11H15O+ 1 163.1117 1.06
167.0856 C13H11+ 1 167.0855 0.31
169.1014 C13H13+ 1 169.1012 1.33
171.0803 C12H11O+ 1 171.0804 -1
171.1169 C13H15+ 1 171.1168 0.37
172.0883 C12H12O+ 1 172.0883 0.26
173.0962 C12H13O+ 1 173.0961 0.8
175.1118 C12H15O+ 1 175.1117 0.48
179.0857 C14H11+ 1 179.0855 0.82
181.1016 C14H13+ 1 181.1012 2.37
182.109 C14H14+ 1 182.109 -0.14
183.1169 C14H15+ 1 183.1168 0.63
185.0962 C13H13O+ 1 185.0961 0.71
185.1322 C14H17+ 1 185.1325 -1.4
187.1118 C13H15O+ 1 187.1117 0.58
189.1275 C13H17O+ 1 189.1274 0.45
193.1013 C15H13+ 1 193.1012 0.88
194.109 C15H14+ 1 194.109 0.19
195.117 C15H15+ 1 195.1168 0.68
196.1249 C15H16+ 1 196.1247 1.02
197.1327 C15H17+ 1 197.1325 1.04
199.1124 C14H15O+ 1 199.1117 3.27
201.1281 C14H17O+ 1 201.1274 3.67
205.1008 C16H13+ 1 205.1012 -1.94
206.1089 C16H14+ 1 206.109 -0.64
207.1167 C16H15+ 1 207.1168 -0.69
208.1247 C16H16+ 1 208.1247 0.37
209.1327 C16H17+ 1 209.1325 1.27
210.1404 C16H18+ 1 210.1403 0.56
211.1118 C15H15O+ 1 211.1117 0.34
211.1483 C16H19+ 1 211.1481 0.73
219.1169 C17H15+ 1 219.1168 0.19
220.1247 C17H16+ 1 220.1247 0.35
221.1326 C17H17+ 1 221.1325 0.51
222.1402 C17H18+ 1 222.1403 -0.29
223.1482 C17H19+ 1 223.1481 0.49
224.1563 C17H20+ 1 224.156 1.67
225.1269 C16H17O+ 1 225.1274 -2.01
225.1635 C17H21+ 1 225.1638 -1.43
227.1436 C16H19O+ 1 227.143 2.63
231.1168 C18H15+ 1 231.1168 -0.21
232.1246 C18H16+ 1 232.1247 -0.25
233.1321 C18H17+ 1 233.1325 -1.53
234.1406 C18H18+ 1 234.1403 1.43
235.1484 C18H19+ 1 235.1481 1.06
236.156 C18H20+ 1 236.156 0.36
237.1639 C18H21+ 1 237.1638 0.32
239.1434 C17H19O+ 1 239.143 1.61
246.1405 C19H18+ 1 246.1403 0.81
247.1481 C19H19+ 1 247.1481 -0.16
249.1283 C18H17O+ 1 249.1274 3.84
249.1633 C19H21+ 1 249.1638 -1.83
251.143 C18H19O+ 1 251.143 0.02
251.1795 C19H23+ 1 251.1794 0.48
253.1593 C18H21O+ 1 253.1587 2.36
261.1639 C20H21+ 1 261.1638 0.3
262.1716 C20H22+ 1 262.1716 -0.09
263.1428 C19H19O+ 1 263.143 -1.02
264.151 C19H20O+ 1 264.1509 0.33
265.159 C19H21O+ 1 265.1587 0.98
275.1795 C21H23+ 1 275.1794 0.31
276.187 C21H24+ 1 276.1873 -0.95
277.1589 C20H21O+ 1 277.1587 0.81
277.1953 C21H25+ 1 277.1951 0.67
278.1664 C20H22O+ 1 278.1665 -0.44
279.1744 C20H23O+ 1 279.1743 0.29
280.1819 C20H24O+ 1 280.1822 -0.83
293.1905 C21H25O+ 1 293.19 1.64
294.198 C21H26O+ 1 294.1978 0.66
295.2065 C21H27O+ 1 295.2056 3
337.2157 C23H29O2+ 1 337.2162 -1.61
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
69.0697 2340.3 10
79.0541 3976.9 17
81.0699 3190.7 13
83.0491 7106 30
91.0542 5358.6 23
93.0699 2557.5 10
95.0855 5772.9 24
97.0648 16222.8 69
105.0699 11275.7 48
107.0856 11238.1 48
109.0648 3456 14
109.1011 3415.5 14
111.0804 2751 11
117.0699 4523 19
119.0856 15063 64
121.0647 5380.3 23
121.1013 10718.6 46
129.0698 2978.6 12
130.0782 2440.1 10
131.0854 6188.8 26
133.1012 11316 48
135.0802 4225.5 18
137.0961 2957 12
142.0777 2199.2 9
143.0853 10086.4 43
145.1012 37960.8 163
147.0805 3756.8 16
147.1168 5374 23
149.0962 5555.4 23
151.1115 2001 8
155.0857 5020.7 21
156.0936 2628.8 11
157.1012 25917.8 111
159.0809 2500.4 10
159.1169 18145.6 78
160.0887 2224.2 9
161.096 9227.9 39
163.1119 3744.9 16
167.0856 3423 14
169.1014 14274.4 61
171.0803 2209.6 9
171.1169 7467.6 32
172.0883 2509.9 10
173.0962 6666.5 28
175.1118 72327.3 311
179.0857 5103.9 21
181.1016 12057.5 51
182.109 3005 12
183.1169 14862.8 63
185.0962 7071.5 30
185.1322 8264.9 35
187.1118 86837.5 373
189.1275 2749.3 11
193.1013 7488.2 32
194.109 5990.2 25
195.117 22820.4 98
196.1249 4461.8 19
197.1327 10233.8 44
199.1124 2532.7 10
201.1281 2632.3 11
205.1008 2563.7 11
206.1089 10194 43
207.1167 10985 47
208.1247 2298.9 9
209.1327 27757.4 119
210.1404 9530.5 40
211.1118 2998.1 12
211.1483 9922.3 42
219.1169 5989.5 25
220.1247 10598.5 45
221.1326 137929.1 593
222.1402 18472.5 79
223.1482 101724.9 437
224.1563 11962 51
225.1269 2604.7 11
225.1635 6597.3 28
227.1436 3413.9 14
231.1168 7521.1 32
232.1246 4547.4 19
233.1321 5421.2 23
234.1406 4494.2 19
235.1484 25609 110
236.156 232267.9 999
237.1639 124322.9 534
239.1434 3743 16
246.1405 20192.7 86
247.1481 7862.3 33
249.1283 3946.3 16
249.1633 5850.7 25
251.143 4776.7 20
251.1795 6372.7 27
253.1593 10000.4 43
261.1639 29308.4 126
262.1716 7728.1 33
263.1428 7673.7 33
264.151 5123.7 22
265.159 9112.2 39
275.1795 3389.1 14
276.187 4654 20
277.1589 5368.8 23
277.1953 8689.8 37
278.1664 6139.8 26
279.1744 170429.8 733
280.1819 6987.2 30
293.1905 14113.1 60
294.198 38421.9 165
295.2065 13015.2 55
337.2157 4087.3 17
//
