ACCESSION: MSBNK-LCSB-LU066704
RECORD_TITLE: Betamethasone valerate; 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 667
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9706
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9701
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Betamethasone valerate
CH$NAME: [(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C27H37FO6
CH$EXACT_MASS: 476.2574
CH$SMILES: CCCCC(=O)O[C@@]1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)CO
CH$IUPAC: InChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3/t16-,19-,20-,21-,24-,25-,26-,27-/m0/s1
CH$LINK: CAS
2152-44-5
CH$LINK: CHEBI
31277
CH$LINK: KEGG
D01357
CH$LINK: PUBCHEM
CID:16533
CH$LINK: INCHIKEY
SNHRLVCMMWUAJD-SUYDQAKGSA-N
CH$LINK: CHEMSPIDER
15673
AC$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$CHROMATOGRAPHY: RETENTION_TIME 18.603 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 477.2647
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5797878.65625
MS$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$SPLASH: splash10-0aba-2930000000-282eb88225c8b11b9b97
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.22
55.0179 C3H3O+ 1 55.0178 1.84
55.0543 C4H7+ 1 55.0542 0.51
57.0699 C4H9+ 1 57.0699 1.21
65.0386 C5H5+ 1 65.0386 -0.26
67.0543 C5H7+ 1 67.0542 1
69.0335 C4H5O+ 1 69.0335 0.01
69.0698 C5H9+ 1 69.0699 -0.44
79.0542 C6H7+ 2 79.0542 0.28
81.0698 C6H9+ 1 81.0699 -0.92
83.0855 C6H11+ 2 83.0855 0.21
85.0648 C5H9O+ 2 85.0648 0.64
91.0543 C7H7+ 2 91.0542 1.27
93.07 C7H9+ 2 93.0699 0.8
95.0491 C6H7O+ 2 95.0491 -0.54
95.0857 C7H11+ 2 95.0855 1.54
103.0544 C8H7+ 2 103.0542 2.14
103.0757 C5H11O2+ 2 103.0754 2.92
105.07 C8H9+ 2 105.0699 1.08
107.0492 C7H7O+ 2 107.0491 0.15
107.0857 C8H11+ 2 107.0855 1.21
109.0649 C7H9O+ 2 109.0648 0.91
109.1012 C8H13+ 2 109.1012 0.35
115.0543 C9H7+ 2 115.0542 0.65
116.0624 C9H8+ 2 116.0621 2.98
117.0699 C9H9+ 2 117.0699 0.25
119.0856 C9H11+ 2 119.0855 0.83
121.0649 C8H9O+ 2 121.0648 1.01
121.1016 C9H13+ 2 121.1012 3.65
123.0804 C8H11O+ 2 123.0804 -0.17
128.0622 C10H8+ 2 128.0621 0.9
129.07 C10H9+ 2 129.0699 0.8
130.0774 C10H10+ 2 130.0777 -2.47
131.0857 C10H11+ 2 131.0855 1.18
132.0572 C9H8O+ 2 132.057 1.95
133.0653 C9H9O+ 2 133.0648 4.13
133.1011 C10H13+ 2 133.1012 -0.29
135.0805 C9H11O+ 2 135.0804 0.39
141.0699 C11H9+ 2 141.0699 0.52
142.0778 C11H10+ 2 142.0777 0.96
143.0857 C11H11+ 2 143.0855 0.98
144.0569 C10H8O+ 2 144.057 -0.33
145.0648 C10H9O+ 2 145.0648 -0.2
145.1012 C11H13+ 2 145.1012 0.16
146.0727 C10H10O+ 2 146.0726 0.44
147.0805 C10H11O+ 2 147.0804 0.56
153.07 C12H9+ 2 153.0699 0.99
155.0857 C12H11+ 2 155.0855 1.02
156.0938 C12H12+ 2 156.0934 2.69
157.0649 C11H9O+ 2 157.0648 0.42
157.1013 C12H13+ 2 157.1012 0.76
158.0729 C11H10O+ 2 158.0726 1.6
159.0807 C11H11O+ 2 159.0804 1.8
161.0961 C11H13O+ 2 161.0961 0.02
165.0701 C13H9+ 2 165.0699 1.23
167.0858 C13H11+ 2 167.0855 1.53
169.0651 C12H9O+ 2 169.0648 1.87
170.0723 C12H10O+ 2 170.0726 -1.9
171.0805 C12H11O+ 2 171.0804 0.36
172.0881 C12H12O+ 2 172.0883 -0.69
173.096 C12H13O+ 2 173.0961 -0.67
178.0779 C14H10+ 2 178.0777 1
179.0855 C14H11+ 2 179.0855 -0.1
181.1014 C14H13+ 2 181.1012 1.37
182.073 C13H10O+ 2 182.0726 2.18
183.0805 C13H11O+ 2 183.0804 0.1
185.0964 C13H13O+ 2 185.0961 1.79
187.0756 C12H11O2+ 2 187.0754 1.28
191.0858 C15H11+ 2 191.0855 1.64
192.0929 C15H12+ 2 192.0934 -2.24
193.1011 C15H13+ 2 193.1012 -0.15
194.073 C14H10O+ 2 194.0726 2.2
195.0808 C14H11O+ 2 195.0804 1.58
196.0885 C14H12O+ 2 196.0883 0.98
197.0964 C14H13O+ 2 197.0961 1.69
203.0856 C16H11+ 2 203.0855 0.46
205.1016 C16H13+ 2 205.1012 2
209.097 C12H14FO2+ 2 209.0972 -1.24
210.104 C15H14O+ 2 210.1039 0.53
211.1117 C15H15O+ 2 211.1117 -0.17
216.0936 C17H12+ 2 216.0934 0.98
217.1013 C17H13+ 2 217.1012 0.72
219.0806 C16H11O+ 2 219.0804 0.6
219.1172 C17H15+ 2 219.1168 1.74
221.0962 C16H13O+ 2 221.0961 0.44
222.104 C16H14O+ 2 222.1039 0.19
223.1123 C16H15O+ 2 223.1117 2.34
229.1012 C18H13+ 2 229.1012 0.12
231.0808 C17H11O+ 2 231.0804 1.6
231.117 C18H15+ 2 231.1168 0.9
232.0876 C17H12O+ 2 232.0883 -2.79
233.096 C17H13O+ 2 233.0961 -0.33
234.1042 C17H14O+ 2 234.1039 1.33
235.1114 C17H15O+ 2 235.1117 -1.57
236.1197 C17H16O+ 2 236.1196 0.46
243.1168 C19H15+ 2 243.1168 0.07
245.0962 C18H13O+ 2 245.0961 0.52
246.1043 C18H14O+ 2 246.1039 1.59
248.1197 C18H16O+ 2 248.1196 0.64
249.1276 C18H17O+ 2 249.1274 0.78
259.1119 C19H15O+ 2 259.1117 0.43
260.1193 C19H16O+ 2 260.1196 -1.02
261.1639 C20H21+ 2 261.1638 0.43
262.135 C19H18O+ 2 262.1352 -0.86
263.1435 C19H19O+ 2 263.143 1.66
271.1126 C17H16FO2+ 2 271.1129 -0.88
273.1272 C20H17O+ 2 273.1274 -0.68
274.1354 C20H18O+ 2 274.1352 0.74
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
53.0386 1739.5 24
55.0179 2400.9 34
55.0543 7021.2 100
57.0699 14909.5 213
65.0386 2135.4 30
67.0543 16607.4 238
69.0335 2783 39
69.0698 5902.9 84
79.0542 11463.1 164
81.0698 5646.9 80
83.0855 2783.7 39
85.0648 3155.4 45
91.0543 26762.1 383
93.07 17225 247
95.0491 7005.1 100
95.0857 18801.5 269
103.0544 2603.4 37
103.0757 2659.7 38
105.07 35218.9 505
107.0492 3945.7 56
107.0857 33448.7 479
109.0649 2857.2 40
109.1012 14207.9 203
115.0543 4856.3 69
116.0624 2360.1 33
117.0699 5905.9 84
119.0856 33796 484
121.0649 41544.9 595
121.1016 9499 136
123.0804 12193.8 174
128.0622 12122 173
129.07 6168.6 88
130.0774 2118.5 30
131.0857 12956.8 185
132.0572 3571.5 51
133.0653 3149.6 45
133.1011 6710.1 96
135.0805 21362.4 306
141.0699 9394 134
142.0778 4615.6 66
143.0857 15761.1 226
144.0569 3389.7 48
145.0648 15253.5 218
145.1012 7470.6 107
146.0727 2848.8 40
147.0805 69646.2 999
153.07 3288.9 47
155.0857 7150.5 102
156.0938 2084.3 29
157.0649 2396.9 34
157.1013 5407 77
158.0729 11752.9 168
159.0807 37060.6 531
161.0961 9429.6 135
165.0701 3191 45
167.0858 4856.1 69
169.0651 2905.3 41
170.0723 3865.7 55
171.0805 32608.1 467
172.0881 3190 45
173.096 11480.7 164
178.0779 3833 54
179.0855 6097.6 87
181.1014 2236.2 32
182.073 2656.7 38
183.0805 3445.5 49
185.0964 17965.4 257
187.0756 7912.4 113
191.0858 4802.5 68
192.0929 3502.5 50
193.1011 6080.9 87
194.073 3206.9 45
195.0808 6014.6 86
196.0885 4108.3 58
197.0964 6854.7 98
203.0856 2608.2 37
205.1016 4388.1 62
209.097 11393.9 163
210.104 3330.7 47
211.1117 4380.3 62
216.0936 5283.3 75
217.1013 2847.6 40
219.0806 3875.6 55
219.1172 3977.1 57
221.0962 12311.5 176
222.104 8642.2 123
223.1123 12313.7 176
229.1012 4906.4 70
231.0808 2722.4 39
231.117 4209.7 60
232.0876 2988.2 42
233.096 6075.2 87
234.1042 7188.8 103
235.1114 11227.4 161
236.1197 2496 35
243.1168 5941.1 85
245.0962 4695 67
246.1043 5482.1 78
248.1197 12070.8 173
249.1276 11450.1 164
259.1119 8022.6 115
260.1193 2802.2 40
261.1639 2853.1 40
262.135 7247.4 103
263.1435 21015.9 301
271.1126 4961 71
273.1272 2548.9 36
274.1354 4827.9 69
//
