ACCESSION: MSBNK-LCSB-LU066703
RECORD_TITLE: Betamethasone valerate; 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 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 9748
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9744
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 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$CHROMATOGRAPHY: RETENTION_TIME 18.603 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 4086270.8125
MS$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$SPLASH: splash10-05fs-1950000000-661c37a73fd78b914c8e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0543 C4H7+ 1 55.0542 0.72
57.0699 C4H9+ 1 57.0699 -0.4
67.0542 C5H7+ 1 67.0542 -0.25
69.0333 C4H5O+ 1 69.0335 -3.3
69.0698 C5H9+ 1 69.0699 -0.66
79.0542 C6H7+ 1 79.0542 -0.88
81.0699 C6H9+ 2 81.0699 -0.26
83.0855 C6H11+ 2 83.0855 -0.53
85.0649 C5H9O+ 2 85.0648 1
91.0542 C7H7+ 2 91.0542 -0.65
93.0699 C7H9+ 2 93.0699 -0.02
95.0493 C6H7O+ 2 95.0491 2.03
95.0855 C7H11+ 2 95.0855 -0.63
105.07 C8H9+ 2 105.0699 0.94
107.0856 C8H11+ 2 107.0855 0.42
109.065 C7H9O+ 2 109.0648 1.47
109.1013 C8H13+ 2 109.1012 0.7
117.0698 C9H9+ 2 117.0699 -0.73
119.0856 C9H11+ 2 119.0855 0.76
121.0648 C8H9O+ 2 121.0648 -0.25
121.1011 C9H13+ 2 121.1012 -0.76
123.0804 C8H11O+ 2 123.0804 -0.48
129.0703 C10H9+ 2 129.0699 3.04
131.0858 C10H11+ 2 131.0855 1.88
133.0645 C9H9O+ 2 133.0648 -1.94
133.1012 C10H13+ 2 133.1012 -0.17
135.0805 C9H11O+ 2 135.0804 0.28
137.0962 C9H13O+ 2 137.0961 0.98
141.0699 C11H9+ 2 141.0699 0.52
143.0855 C11H11+ 2 143.0855 -0.2
145.0648 C10H9O+ 2 145.0648 0.22
145.1015 C11H13+ 2 145.1012 2.05
147.0804 C10H11O+ 2 147.0804 0.04
149.0962 C10H13O+ 2 149.0961 0.7
151.0759 C9H11O2+ 2 151.0754 3.71
153.0906 C9H13O2+ 2 153.091 -2.67
155.0853 C12H11+ 2 155.0855 -1.54
157.101 C12H13+ 2 157.1012 -1.09
158.0727 C11H10O+ 2 158.0726 0.63
159.0805 C11H11O+ 2 159.0804 0.17
161.0962 C11H13O+ 2 161.0961 0.87
169.0649 C12H9O+ 2 169.0648 0.69
171.0805 C12H11O+ 2 171.0804 0.36
171.1167 C13H15+ 2 171.1168 -0.94
173.0962 C12H13O+ 2 173.0961 0.74
179.0858 C14H11+ 2 179.0855 1.77
181.1013 C14H13+ 2 181.1012 0.69
183.0805 C13H11O+ 2 183.0804 0.27
185.0962 C13H13O+ 2 185.0961 0.71
187.0755 C12H11O2+ 2 187.0754 0.79
187.1118 C13H15O+ 2 187.1117 0.17
193.1013 C15H13+ 2 193.1012 0.48
195.0805 C14H11O+ 2 195.0804 0.41
197.0963 C14H13O+ 2 197.0961 1.15
199.1115 C14H15O+ 2 199.1117 -1.19
208.0887 C15H12O+ 2 208.0883 1.94
209.0965 C15H13O+ 2 209.0961 1.81
210.1033 C15H14O+ 2 210.1039 -2.89
211.1118 C15H15O+ 2 211.1117 0.19
213.1273 C15H17O+ 2 213.1274 -0.33
221.0965 C16H13O+ 2 221.0961 1.96
222.1041 C16H14O+ 2 222.1039 0.67
223.1119 C16H15O+ 2 223.1117 0.56
225.1276 C16H17O+ 2 225.1274 0.95
229.101 C18H13+ 2 229.1012 -0.88
234.104 C17H14O+ 2 234.1039 0.41
235.1117 C17H15O+ 2 235.1117 -0.21
236.1201 C17H16O+ 2 236.1196 2.4
237.1274 C17H17O+ 2 237.1274 0.03
239.106 C16H15O2+ 2 239.1067 -2.63
239.1425 C17H19O+ 2 239.143 -2.34
243.1168 C19H15+ 2 243.1168 -0.12
247.111 C18H15O+ 2 247.1117 -2.84
248.1195 C18H16O+ 2 248.1196 -0.16
249.1276 C18H17O+ 2 249.1274 0.91
251.143 C18H19O+ 2 251.143 -0.33
259.1109 C19H15O+ 2 259.1117 -3.23
260.1192 C19H16O+ 2 260.1196 -1.26
261.1274 C19H17O+ 2 261.1274 0
261.1639 C20H21+ 2 261.1638 0.43
262.1356 C19H18O+ 2 262.1352 1.36
263.1429 C19H19O+ 2 263.143 -0.54
264.1505 C19H20O+ 2 264.1509 -1.5
271.1132 C17H16FO2+ 2 271.1129 1.26
273.1271 C20H17O+ 2 273.1274 -1.01
274.1355 C20H18O+ 2 274.1352 1.18
275.1432 C20H19O+ 2 275.143 0.48
276.1508 C20H20O+ 2 276.1509 -0.34
277.1586 C20H21O+ 2 277.1587 -0.26
278.1666 C20H22O+ 2 278.1665 0.36
279.1747 C20H23O+ 2 279.1743 1.42
286.1348 C21H18O+ 2 286.1352 -1.33
289.159 C21H21O+ 2 289.1587 1
291.1746 C21H23O+ 2 291.1743 0.92
301.1589 C22H21O+ 2 301.1587 0.53
319.1695 C22H23O2+ 2 319.1693 0.77
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
55.0543 3826.7 48
57.0699 12740.8 161
67.0542 6697.6 84
69.0333 2891.8 36
69.0698 8572.7 108
79.0542 5467.9 69
81.0699 6643.3 84
83.0855 4078.6 51
85.0649 5383 68
91.0542 6671 84
93.0699 16251.3 206
95.0493 2786.2 35
95.0855 21918.2 278
105.07 10764.9 136
107.0856 27504.4 348
109.065 2090.6 26
109.1013 14532.6 184
117.0698 3116.2 39
119.0856 30775.5 390
121.0648 29469.2 373
121.1011 19930.6 252
123.0804 21290 270
129.0703 3077.7 39
131.0858 10601.1 134
133.0645 2135 27
133.1012 10524.8 133
135.0805 33599.2 426
137.0962 6129.2 77
141.0699 2676.8 33
143.0855 9993 126
145.0648 4411.5 55
145.1015 10421.8 132
147.0804 78756.5 999
149.0962 7627.3 96
151.0759 2368 30
153.0906 4953.7 62
155.0853 4146.9 52
157.101 4365.2 55
158.0727 5337.3 67
159.0805 33034.1 419
161.0962 13480.9 171
169.0649 3063 38
171.0805 50533.7 641
171.1167 5017.2 63
173.0962 24731.3 313
179.0858 2617.6 33
181.1013 3372.6 42
183.0805 3296 41
185.0962 23863 302
187.0755 15336.5 194
187.1118 2979.6 37
193.1013 2671.2 33
195.0805 2795.8 35
197.0963 8760 111
199.1115 2746.9 34
208.0887 4546.5 57
209.0965 9795.8 124
210.1033 3329.9 42
211.1118 7440.8 94
213.1273 5080.9 64
221.0965 12700.4 161
222.1041 6770.1 85
223.1119 24996.9 317
225.1276 3456.4 43
229.101 2633.6 33
234.104 6345.8 80
235.1117 11406.8 144
236.1201 3674.6 46
237.1274 9070.6 115
239.106 5286.5 67
239.1425 3329.5 42
243.1168 2442.6 30
247.111 2674.8 33
248.1195 11460.1 145
249.1276 11650.4 147
251.143 2701.1 34
259.1109 3202 40
260.1192 3421.8 43
261.1274 8944.5 113
261.1639 4348.7 55
262.1356 14440.4 183
263.1429 30931 392
264.1505 10280.4 130
271.1132 2772.5 35
273.1271 2346.6 29
274.1355 4144.6 52
275.1432 5086.7 64
276.1508 5909.2 74
277.1586 10647.1 135
278.1666 15653.1 198
279.1747 26379.1 334
286.1348 6112.3 77
289.159 4133.4 52
291.1746 6556.1 83
301.1589 2682.5 34
319.1695 4135.8 52
//
