ACCESSION: MSBNK-LCSB-LU034306
RECORD_TITLE: Melengestrol acetate; LC-ESI-QFT; MS2; CE: 90; 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 9713
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9708
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 3273306.5625
MS$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$SPLASH: splash10-0a4l-1940000000-8ba1c0f6e96a5eb7801a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0179 C3H3O+ 1 55.0178 0.47
55.0542 C4H7+ 1 55.0542 0.39
67.0542 C5H7+ 1 67.0542 0.15
69.0336 C4H5O+ 1 69.0335 1.82
69.0699 C5H9+ 1 69.0699 -0.06
79.0542 C6H7+ 1 79.0542 0.11
81.0699 C6H9+ 1 81.0699 0.41
83.0492 C5H7O+ 1 83.0491 0.35
91.0542 C7H7+ 1 91.0542 0.08
93.0699 C7H9+ 1 93.0699 0.61
95.0492 C6H7O+ 1 95.0491 0.98
95.0855 C7H11+ 1 95.0855 -0.39
97.0648 C6H9O+ 1 97.0648 0
103.0541 C8H7+ 1 103.0542 -0.78
105.0699 C8H9+ 1 105.0699 0.47
107.0492 C7H7O+ 1 107.0491 0.62
107.0855 C8H11+ 1 107.0855 -0.24
109.0649 C7H9O+ 1 109.0648 1.25
115.0542 C9H7+ 1 115.0542 -0.23
116.0623 C9H8+ 1 116.0621 1.85
117.0699 C9H9+ 1 117.0699 0.11
119.0856 C9H11+ 1 119.0855 0.24
121.0651 C8H9O+ 1 121.0648 2.39
123.0808 C8H11O+ 1 123.0804 2.98
128.062 C10H8+ 1 128.0621 -0.3
129.0699 C10H9+ 1 129.0699 -0.16
130.0778 C10H10+ 1 130.0777 0.69
131.0856 C10H11+ 1 131.0855 0.82
133.065 C9H9O+ 1 133.0648 1.26
133.1012 C10H13+ 1 133.1012 -0.06
135.0801 C9H11O+ 1 135.0804 -2.78
141.0699 C11H9+ 1 141.0699 0.2
142.0777 C11H10+ 1 142.0777 0.32
143.0854 C11H11+ 1 143.0855 -0.84
144.0937 C11H12+ 1 144.0934 2.47
145.0647 C10H9O+ 1 145.0648 -0.52
145.1014 C11H13+ 1 145.1012 1.21
147.0806 C10H11O+ 1 147.0804 0.97
153.0698 C12H9+ 1 153.0699 -0.82
154.0776 C12H10+ 1 154.0777 -0.6
155.0854 C12H11+ 1 155.0855 -0.87
156.0935 C12H12+ 1 156.0934 0.82
157.0648 C11H9O+ 1 157.0648 0.3
157.1012 C12H13+ 1 157.1012 0.06
159.0802 C11H11O+ 1 159.0804 -1.58
159.1169 C12H15+ 1 159.1168 0.76
160.0884 C11H12O+ 1 160.0883 1.12
165.0699 C13H9+ 1 165.0699 0.37
166.0778 C13H10+ 1 166.0777 0.66
167.0856 C13H11+ 1 167.0855 0.49
168.0936 C13H12+ 1 168.0934 1.69
169.101 C13H13+ 1 169.1012 -0.92
171.0805 C12H11O+ 1 171.0804 0.6
172.0885 C12H12O+ 1 172.0883 1.15
173.0964 C12H13O+ 1 173.0961 1.86
175.1121 C12H15O+ 1 175.1117 1.88
178.0777 C14H10+ 1 178.0777 -0.22
179.0856 C14H11+ 1 179.0855 0.4
180.0934 C14H12+ 1 180.0934 0.5
181.1012 C14H13+ 1 181.1012 0.01
182.1093 C14H14+ 1 182.109 1.79
183.1172 C14H15+ 1 183.1168 2.13
185.0965 C13H13O+ 1 185.0961 2.03
190.0779 C15H10+ 1 190.0777 1.14
191.0856 C15H11+ 1 191.0855 0.28
192.0935 C15H12+ 1 192.0934 0.62
193.1013 C15H13+ 1 193.1012 0.56
194.1092 C15H14+ 1 194.109 0.9
195.1171 C15H15+ 1 195.1168 1.15
196.1245 C15H16+ 1 196.1247 -0.54
197.1333 C15H17+ 1 197.1325 4.13
202.0776 C16H10+ 1 202.0777 -0.46
203.0855 C16H11+ 1 203.0855 -0.35
204.0934 C16H12+ 1 204.0934 0.35
205.1013 C16H13+ 1 205.1012 0.45
206.109 C16H14+ 1 206.109 0.17
207.1169 C16H15+ 1 207.1168 0.2
208.1246 C16H16+ 1 208.1247 -0.44
209.1324 C16H17+ 1 209.1325 -0.19
216.0929 C17H12+ 1 216.0934 -2.07
217.1011 C17H13+ 1 217.1012 -0.56
218.1094 C17H14+ 1 218.109 1.71
219.1169 C17H15+ 1 219.1168 0.54
220.1244 C17H16+ 1 220.1247 -1.17
221.1325 C17H17+ 1 221.1325 0.24
222.1405 C17H18+ 1 222.1403 0.74
223.1481 C17H19+ 1 223.1481 -0.13
229.1014 C18H13+ 1 229.1012 1.01
230.1094 C18H14+ 1 230.109 1.76
231.1169 C18H15+ 1 231.1168 0.32
232.1247 C18H16+ 1 232.1247 0.21
233.1331 C18H17+ 1 233.1325 2.52
235.112 C17H15O+ 1 235.1117 1.29
235.1478 C18H19+ 1 235.1481 -1.21
245.1327 C19H17+ 1 245.1325 0.85
246.1406 C19H18+ 1 246.1403 1.24
247.1485 C19H19+ 1 247.1481 1.45
249.1275 C18H17O+ 1 249.1274 0.53
250.1349 C18H18O+ 1 250.1352 -1.4
261.1647 C20H21+ 1 261.1638 3.69
263.1434 C19H19O+ 1 263.143 1.3
264.1512 C19H20O+ 1 264.1509 1.25
265.1588 C19H21O+ 1 265.1587 0.29
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
55.0179 8926.9 48
55.0542 12385.3 67
67.0542 14470.6 79
69.0336 2654.8 14
69.0699 6080.3 33
79.0542 34210.8 187
81.0699 7509.1 41
83.0492 20492.4 112
91.0542 83898.7 459
93.0699 15786.6 86
95.0492 14192.7 77
95.0855 4277.1 23
97.0648 25135.2 137
103.0541 12578 68
105.0699 65477.4 358
107.0492 7009.6 38
107.0855 9934.5 54
109.0649 3890.1 21
115.0542 26209.8 143
116.0623 5967.7 32
117.0699 28327.8 155
119.0856 26222.2 143
121.0651 6063.7 33
123.0808 2410.7 13
128.062 35015.5 191
129.0699 45706.3 250
130.0778 21214.6 116
131.0856 18245.7 99
133.065 2383.1 13
133.1012 7408.3 40
135.0801 2245.7 12
141.0699 40636.3 222
142.0777 35667.2 195
143.0854 20893 114
144.0937 8394.9 45
145.0647 28723.8 157
145.1014 19228.1 105
147.0806 3428.4 18
153.0698 26522.3 145
154.0776 13130.5 71
155.0854 29881.1 163
156.0935 10763.9 58
157.0648 13596.9 74
157.1012 10065 55
159.0802 9748.5 53
159.1169 5654.2 30
160.0884 19571 107
165.0699 61293.1 335
166.0778 24809.7 135
167.0856 40255.3 220
168.0936 8300.2 45
169.101 19392.1 106
171.0805 6745.9 36
172.0885 8694.6 47
173.0964 7618.2 41
175.1121 4523.4 24
178.0777 36398.4 199
179.0856 76259.9 417
180.0934 26297.3 144
181.1012 34230.5 187
182.1093 5295.8 29
183.1172 8714.6 47
185.0965 2662.4 14
190.0779 8826.4 48
191.0856 109954.3 602
192.0935 68213.2 373
193.1013 119047 651
194.1092 24834.2 136
195.1171 29283.4 160
196.1245 3412.2 18
197.1333 3161.7 17
202.0776 8176.7 44
203.0855 19454 106
204.0934 13014.3 71
205.1013 64656.8 354
206.109 182409.8 999
207.1169 81103.7 444
208.1246 25703 140
209.1324 15587.9 85
216.0929 17049.8 93
217.1011 21124.3 115
218.1094 8173 44
219.1169 16489.8 90
220.1244 17112 93
221.1325 113664.5 622
222.1405 5118.7 28
223.1481 14811 81
229.1014 5009.2 27
230.1094 8604.8 47
231.1169 22092.5 120
232.1247 5682.4 31
233.1331 5545.3 30
235.112 4548.8 24
235.1478 12746.5 69
245.1327 5821.7 31
246.1406 2637 14
247.1485 3173 17
249.1275 15021 82
250.1349 2650.3 14
261.1647 3088.5 16
263.1434 5933.9 32
264.1512 2644.5 14
265.1588 3078.7 16
//
