ACCESSION: MSBNK-LCSB-LU034302
RECORD_TITLE: Melengestrol acetate; LC-ESI-QFT; MS2; CE: 30; 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 9754
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9750
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 30
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$FOCUSED_ION: PRECURSOR_INTENSITY 2552185.1875
MS$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$SPLASH: splash10-004r-0291000000-463dce1b9b38d3665e5b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
81.0697 C6H9+ 1 81.0699 -2.32
83.0491 C5H7O+ 1 83.0491 -0.48
93.0698 C7H9+ 1 93.0699 -1.03
95.0855 C7H11+ 1 95.0855 -0.07
97.0648 C6H9O+ 1 97.0648 0.47
105.0699 C8H9+ 1 105.0699 0.33
107.0855 C8H11+ 1 107.0855 -0.45
109.0649 C7H9O+ 1 109.0648 1.18
109.1015 C8H13+ 1 109.1012 2.85
111.0804 C7H11O+ 1 111.0804 -0.21
119.0855 C9H11+ 1 119.0855 -0.27
121.065 C8H9O+ 1 121.0648 1.38
121.1012 C9H13+ 1 121.1012 0.56
131.0857 C10H11+ 1 131.0855 1.05
133.1012 C10H13+ 1 133.1012 -0.18
135.0804 C9H11O+ 1 135.0804 -0.18
137.0961 C9H13O+ 1 137.0961 -0.02
143.0857 C11H11+ 1 143.0855 0.98
145.1013 C11H13+ 1 145.1012 0.58
147.0805 C10H11O+ 1 147.0804 0.66
147.1169 C11H15+ 1 147.1168 0.5
149.0962 C10H13O+ 1 149.0961 0.69
151.1118 C10H15O+ 1 151.1117 0.21
157.1013 C12H13+ 1 157.1012 0.54
159.1168 C12H15+ 1 159.1168 -0.29
161.096 C11H13O+ 1 161.0961 -0.48
163.1117 C11H15O+ 1 163.1117 0.03
168.0418 C8H8O4+ 1 168.0417 0.54
169.1011 C13H13+ 1 169.1012 -0.29
171.1166 C13H15+ 1 171.1168 -1.05
173.0961 C12H13O+ 1 173.0961 -0.08
175.1119 C12H15O+ 1 175.1117 0.66
181.1009 C14H13+ 1 181.1012 -1.34
183.117 C14H15+ 1 183.1168 1.21
185.0968 C13H13O+ 1 185.0961 3.68
185.132 C14H17+ 1 185.1325 -2.47
187.1118 C13H15O+ 1 187.1117 0.58
189.1275 C13H17O+ 1 189.1274 0.37
193.1012 C15H13+ 1 193.1012 0.09
195.117 C15H15+ 1 195.1168 0.68
197.1326 C15H17+ 1 197.1325 0.65
199.1117 C14H15O+ 1 199.1117 -0.18
201.1275 C14H17O+ 1 201.1274 0.48
207.1168 C16H15+ 1 207.1168 -0.1
209.1324 C16H17+ 1 209.1325 -0.48
211.1481 C16H19+ 1 211.1481 -0.35
219.1166 C17H15+ 1 219.1168 -1.06
221.1326 C17H17+ 1 221.1325 0.38
222.1402 C17H18+ 1 222.1403 -0.63
223.1482 C17H19+ 1 223.1481 0.35
224.1557 C17H20+ 1 224.156 -0.92
225.1279 C16H17O+ 1 225.1274 2.13
225.1641 C17H21+ 1 225.1638 1.41
227.1428 C16H19O+ 1 227.143 -1
232.1246 C18H16+ 1 232.1247 -0.18
233.1321 C18H17+ 1 233.1325 -1.47
234.141 C18H18+ 1 234.1403 2.8
235.148 C18H19+ 1 235.1481 -0.57
236.1561 C18H20+ 1 236.156 0.69
237.1639 C18H21+ 1 237.1638 0.39
239.1427 C17H19O+ 1 239.143 -1.51
246.1403 C19H18+ 1 246.1403 0.13
247.1478 C19H19+ 1 247.1481 -1.27
249.1634 C19H21+ 1 249.1638 -1.4
251.1424 C18H19O+ 1 251.143 -2.47
251.1792 C19H23+ 1 251.1794 -0.74
253.1588 C18H21O+ 1 253.1587 0.25
261.164 C20H21+ 1 261.1638 0.77
262.1716 C20H22+ 1 262.1716 -0.09
263.1425 C19H19O+ 1 263.143 -1.95
264.1507 C19H20O+ 1 264.1509 -0.59
265.159 C19H21O+ 1 265.1587 1.21
266.1663 C19H22O+ 1 266.1665 -0.67
267.1744 C19H23O+ 1 267.1743 0.21
275.1794 C21H23+ 1 275.1794 -0.02
276.1882 C21H24+ 1 276.1873 3.47
277.1589 C20H21O+ 1 277.1587 0.92
277.1952 C21H25+ 1 277.1951 0.45
278.1663 C20H22O+ 1 278.1665 -0.66
279.1744 C20H23O+ 1 279.1743 0.29
280.1818 C20H24O+ 1 280.1822 -1.16
286.1718 C22H22+ 1 286.1716 0.52
293.1902 C21H25O+ 1 293.19 0.7
294.198 C21H26O+ 1 294.1978 0.77
295.2058 C21H27O+ 1 295.2056 0.62
301.195 C23H25+ 1 301.1951 -0.25
319.2062 C23H27O+ 1 319.2056 1.76
322.1932 C22H26O2+ 1 322.1927 1.39
337.2164 C23H29O2+ 1 337.2162 0.66
397.237 C25H33O4+ 1 397.2373 -0.81
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
81.0697 4332.5 7
83.0491 4477.4 7
93.0698 2423 4
95.0855 8111.6 14
97.0648 14276 24
105.0699 9641.2 16
107.0855 5213.2 9
109.0649 2206.8 3
109.1015 2443.2 4
111.0804 4061 7
119.0855 10697.9 18
121.065 3143.1 5
121.1012 12566.8 21
131.0857 3405.6 5
133.1012 4183.8 7
135.0804 4015 6
137.0961 6340.9 11
143.0857 6924.3 12
145.1013 27944.6 48
147.0805 3002.8 5
147.1169 3615.8 6
149.0962 5516.4 9
151.1118 3209.8 5
157.1013 27141.6 47
159.1168 9601 16
161.096 8955.1 15
163.1117 9294 16
168.0418 12387.4 21
169.1011 10410.5 18
171.1166 10267.1 17
173.0961 7282.4 12
175.1119 84005 145
181.1009 5257.7 9
183.117 8910.9 15
185.0968 13238.2 22
185.132 12117.6 21
187.1118 150780.9 261
189.1275 6523.7 11
193.1012 5003.7 8
195.117 9054.5 15
197.1326 7904.4 13
199.1117 10314.3 17
201.1275 6938.3 12
207.1168 4328.5 7
209.1324 21049.5 36
211.1481 6411.9 11
219.1166 2895.8 5
221.1326 75617.7 131
222.1402 6402.3 11
223.1482 66871 116
224.1557 7293.8 12
225.1279 3831 6
225.1641 9726.1 16
227.1428 11595.7 20
232.1246 2921.9 5
233.1321 5093 8
234.141 2582.8 4
235.148 30167.3 52
236.1561 118640.3 205
237.1639 138717.6 240
239.1427 4699.3 8
246.1403 20224.5 35
247.1478 3174.7 5
249.1634 12326.8 21
251.1424 3542 6
251.1792 8759.6 15
253.1588 26213.8 45
261.164 75727.7 131
262.1716 19305.4 33
263.1425 3320.1 5
264.1507 6133.6 10
265.159 4351.6 7
266.1663 18262.4 31
267.1744 19802 34
275.1794 7114.2 12
276.1882 5463.3 9
277.1589 13350.1 23
277.1952 27837.8 48
278.1663 2917.4 5
279.1744 575480.5 999
280.1818 9637.7 16
286.1718 9705.4 16
293.1902 65919.5 114
294.198 124892.6 216
295.2058 131374.1 228
301.195 7467.1 12
319.2062 21618 37
322.1932 5343.6 9
337.2164 180639.7 313
397.237 6463.5 11
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