ACCESSION: MSBNK-LCSB-LU066702
RECORD_TITLE: Betamethasone valerate; 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 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 9758
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9757
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 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$CHROMATOGRAPHY: RETENTION_TIME 18.603 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 3907572.75
MS$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$SPLASH: splash10-004i-0981000000-f5df3db69cea7febc2cb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0699 C4H9+ 1 57.0699 0.34
69.0699 C5H9+ 1 69.0699 -0.33
85.0648 C5H9O+ 2 85.0648 0.29
93.0699 C7H9+ 2 93.0699 -0.11
95.0855 C7H11+ 2 95.0855 -0.39
103.0751 C5H11O2+ 2 103.0754 -2.7
105.07 C8H9+ 2 105.0699 1.52
107.0855 C8H11+ 2 107.0855 -0.58
109.1012 C8H13+ 2 109.1012 -0.07
119.0855 C9H11+ 2 119.0855 -0.07
121.0647 C8H9O+ 2 121.0648 -0.62
121.1011 C9H13+ 2 121.1012 -0.44
123.0804 C8H11O+ 2 123.0804 -0.55
131.0855 C10H11+ 2 131.0855 -0.34
133.0646 C9H9O+ 2 133.0648 -1.37
133.1012 C10H13+ 2 133.1012 0.52
135.0803 C9H11O+ 2 135.0804 -0.74
137.0962 C9H13O+ 2 137.0961 0.65
143.0853 C11H11+ 2 143.0855 -1.37
145.0649 C10H9O+ 2 145.0648 0.85
145.1011 C11H13+ 2 145.1012 -0.47
147.0804 C10H11O+ 2 147.0804 0.04
149.0961 C10H13O+ 2 149.0961 -0.02
153.0912 C9H13O2+ 2 153.091 1.21
159.0804 C11H11O+ 2 159.0804 -0.12
161.0961 C11H13O+ 2 161.0961 0.3
167.1063 C10H15O2+ 2 167.1067 -2.01
169.065 C12H9O+ 2 169.0648 1.14
171.0804 C12H11O+ 2 171.0804 -0.17
171.1164 C13H15+ 2 171.1168 -2.45
173.0961 C12H13O+ 2 173.0961 -0.05
177.091 C11H13O2+ 2 177.091 -0.2
183.0809 C13H11O+ 2 183.0804 2.35
185.0962 C13H13O+ 2 185.0961 0.55
187.0755 C12H11O2+ 2 187.0754 0.55
187.1117 C13H15O+ 2 187.1117 0.01
197.0962 C14H13O+ 2 197.0961 0.69
199.1115 C14H15O+ 2 199.1117 -1.11
209.096 C15H13O+ 2 209.0961 -0.52
211.1119 C15H15O+ 2 211.1117 0.7
213.1275 C15H17O+ 2 213.1274 0.39
221.0959 C16H13O+ 2 221.0961 -1.01
223.1119 C16H15O+ 2 223.1117 0.9
225.1269 C16H17O+ 2 225.1274 -2.24
235.1118 C17H15O+ 2 235.1117 0.24
237.1274 C17H17O+ 2 237.1274 0.16
239.1066 C16H15O2+ 2 239.1067 -0.39
239.1424 C17H19O+ 2 239.143 -2.73
248.1193 C18H16O+ 2 248.1196 -0.9
249.1275 C18H17O+ 2 249.1274 0.42
251.1427 C18H19O+ 2 251.143 -1.43
259.1122 C19H15O+ 2 259.1117 1.6
261.1276 C19H17O+ 2 261.1274 0.7
262.1348 C19H18O+ 2 262.1352 -1.44
263.1433 C19H19O+ 2 263.143 1.08
264.1501 C19H20O+ 2 264.1509 -3.01
274.1345 C20H18O+ 2 274.1352 -2.49
275.1431 C20H19O+ 2 275.143 0.25
276.1511 C20H20O+ 2 276.1509 0.99
277.1587 C20H21O+ 2 277.1587 0.07
278.1665 C20H22O+ 2 278.1665 -0.19
279.1744 C20H23O+ 2 279.1743 0.1
286.1351 C21H18O+ 2 286.1352 -0.37
289.159 C21H21O+ 2 289.1587 1.21
291.1746 C21H23O+ 2 291.1743 0.82
297.184 C20H25O2+ 2 297.1849 -3.08
301.1575 C22H21O+ 2 301.1587 -4.03
307.1691 C21H23O2+ 2 307.1693 -0.46
311.1612 C20H23O3+ 2 311.1642 -9.49
319.1691 C22H23O2+ 2 319.1693 -0.57
325.1792 C21H25O3+ 2 325.1798 -1.86
337.1798 C22H25O3+ 2 337.1798 0.07
355.1898 C22H27O4+ 3 355.1904 -1.52
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
57.0699 5083 39
69.0699 2934.5 23
85.0648 5206 40
93.0699 5619.9 44
95.0855 13069.4 102
103.0751 2583.5 20
105.07 3271.9 25
107.0855 16808.8 131
109.1012 13477.8 105
119.0855 15608.3 122
121.0647 15430.8 120
121.1011 10991.9 86
123.0804 16817.4 131
131.0855 3422.5 26
133.0646 2261.9 17
133.1012 8690.9 68
135.0803 27761.3 217
137.0962 7847.6 61
143.0853 2743.1 21
145.0649 3523.5 27
145.1011 3280.4 25
147.0804 57004.7 446
149.0961 14873.4 116
153.0912 12842.8 100
159.0804 18927 148
161.0961 14059.5 110
167.1063 9734.3 76
169.065 2692.5 21
171.0804 36933.5 289
171.1164 3737.6 29
173.0961 19536.4 153
177.091 4423.8 34
183.0809 3219.8 25
185.0962 29344.4 230
187.0755 21574.2 169
187.1117 3608.9 28
197.0962 7760.4 60
199.1115 4301.3 33
209.096 3776.9 29
211.1119 7628.1 59
213.1275 7744 60
221.0959 8925 69
223.1119 17670.5 138
225.1269 3231.1 25
235.1118 5471.6 42
237.1274 7178 56
239.1066 3865.3 30
239.1424 2593 20
248.1193 3704.1 29
249.1275 10988.1 86
251.1427 3550.8 27
259.1122 4448.9 34
261.1276 6750.3 52
262.1348 6493.7 50
263.1433 26189.2 205
264.1501 3436.5 26
274.1345 3106.8 24
275.1431 9021.9 70
276.1511 4171.2 32
277.1587 30470.3 238
278.1665 30600.1 239
279.1744 127411.9 999
286.1351 5210.2 40
289.159 13820.1 108
291.1746 30200.1 236
297.184 2243.2 17
301.1575 12584 98
307.1691 12154.5 95
311.1612 2104.7 16
319.1691 30072.8 235
325.1792 3001.5 23
337.1798 16528.7 129
355.1898 4517.5 35
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