ACCESSION: MSBNK-LCSB-LU066706
RECORD_TITLE: Betamethasone valerate; 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 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 9654
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9651
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 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$CHROMATOGRAPHY: RETENTION_TIME 18.603 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 5729275.5
MS$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$SPLASH: splash10-00mo-4920000000-c06997f5dd883402dc6b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.58
55.0179 C3H3O+ 1 55.0178 1.78
55.0543 C4H7+ 1 55.0542 1.69
57.0699 C4H9+ 1 57.0699 0.14
65.0386 C5H5+ 1 65.0386 -0.37
67.0543 C5H7+ 1 67.0542 0.66
69.0335 C4H5O+ 1 69.0335 -0.54
69.0699 C5H9+ 1 69.0699 0.78
77.0387 C6H5+ 2 77.0386 1.45
79.0543 C6H7+ 2 79.0542 0.85
81.0699 C6H9+ 2 81.0699 0.58
91.0543 C7H7+ 2 91.0542 0.85
93.0701 C7H9+ 2 93.0699 1.94
95.0492 C6H7O+ 2 95.0491 0.75
95.0856 C7H11+ 2 95.0855 0.66
103.0543 C8H7+ 2 103.0542 0.66
105.07 C8H9+ 2 105.0699 0.79
107.0491 C7H7O+ 2 107.0491 0.07
107.0855 C8H11+ 2 107.0855 0.07
109.0649 C7H9O+ 2 109.0648 0.91
109.1017 C8H13+ 2 109.1012 4.4
115.0543 C9H7+ 2 115.0542 0.65
116.0621 C9H8+ 2 116.0621 0.09
117.07 C9H9+ 2 117.0699 1.1
119.0856 C9H11+ 2 119.0855 0.63
121.065 C8H9O+ 2 121.0648 1.33
128.0621 C10H8+ 2 128.0621 0.3
129.07 C10H9+ 2 129.0699 0.8
130.0777 C10H10+ 2 130.0777 0.34
131.0493 C9H7O+ 2 131.0491 0.89
131.0857 C10H11+ 2 131.0855 1.41
132.057 C9H8O+ 2 132.057 0.45
133.1011 C10H13+ 2 133.1012 -0.4
135.0804 C9H11O+ 2 135.0804 -0.06
141.0699 C11H9+ 2 141.0699 0.41
142.0778 C11H10+ 2 142.0777 0.96
143.0857 C11H11+ 2 143.0855 1.51
144.0572 C10H8O+ 2 144.057 1.68
145.0648 C10H9O+ 2 145.0648 -0.1
146.073 C10H10O+ 2 146.0726 2.53
147.0807 C10H11O+ 2 147.0804 1.6
152.0622 C12H8+ 2 152.0621 0.67
153.0702 C12H9+ 2 153.0699 1.89
155.0858 C12H11+ 2 155.0855 1.8
157.0648 C11H9O+ 2 157.0648 0.23
158.0725 C11H10O+ 2 158.0726 -0.52
159.0805 C11H11O+ 2 159.0804 0.55
165.0699 C13H9+ 2 165.0699 0.12
166.0781 C13H10+ 2 166.0777 2.34
167.0856 C13H11+ 2 167.0855 0.34
168.0572 C12H8O+ 2 168.057 1.5
169.065 C12H9O+ 2 169.0648 1.05
170.073 C12H10O+ 2 170.0726 2.05
171.0803 C12H11O+ 2 171.0804 -0.71
173.0966 C12H13O+ 2 173.0961 2.86
178.0777 C14H10+ 2 178.0777 -0.2
179.0858 C14H11+ 2 179.0855 1.6
180.0938 C14H12+ 2 180.0934 2.37
181.0644 C13H9O+ 2 181.0648 -2.29
181.1016 C14H13+ 2 181.1012 2.29
182.0728 C13H10O+ 2 182.0726 0.84
185.0965 C13H13O+ 2 185.0961 2.36
189.0702 C15H9+ 2 189.0699 1.93
190.0778 C15H10+ 2 190.0777 0.26
191.0855 C15H11+ 2 191.0855 -0.2
192.0937 C15H12+ 2 192.0934 1.89
193.1016 C15H13+ 2 193.1012 2.06
194.0721 C14H10O+ 2 194.0726 -2.52
195.0807 C14H11O+ 2 195.0804 1.19
196.0886 C14H12O+ 2 196.0883 1.68
197.0958 C14H13O+ 2 197.0961 -1.48
202.0776 C16H10+ 2 202.0777 -0.39
204.0935 C16H12+ 2 204.0934 0.71
205.0646 C15H9O+ 2 205.0648 -0.86
205.1013 C16H13+ 2 205.1012 0.36
206.0726 C15H10O+ 2 206.0726 -0.24
207.0805 C15H11O+ 2 207.0804 0.23
207.1167 C16H15+ 2 207.1168 -0.4
208.0885 C15H12O+ 2 208.0883 1.06
209.0959 C15H13O+ 2 209.0961 -0.74
215.0857 C17H11+ 2 215.0855 0.96
216.0934 C17H12+ 2 216.0934 0.06
217.1015 C17H13+ 2 217.1012 1.7
218.0731 C16H10O+ 2 218.0726 2.18
219.0807 C16H11O+ 2 219.0804 1.29
219.1167 C17H15+ 2 219.1168 -0.69
220.0884 C16H12O+ 2 220.0883 0.55
221.0963 C16H13O+ 2 221.0961 0.79
223.1115 C16H15O+ 2 223.1117 -1.29
228.0936 C18H12+ 2 228.0934 1.03
229.1013 C18H13+ 2 229.1012 0.46
230.1092 C18H14+ 2 230.109 1.01
231.0809 C17H11O+ 2 231.0804 2.12
231.1162 C18H15+ 2 231.1168 -2.86
232.0885 C17H12O+ 2 232.0883 0.89
233.0965 C17H13O+ 2 233.0961 1.76
234.1037 C17H14O+ 2 234.1039 -0.95
235.1117 C17H15O+ 2 235.1117 -0.08
244.0887 C18H12O+ 2 244.0883 1.75
245.0964 C18H13O+ 2 245.0961 1.39
246.1041 C18H14O+ 2 246.1039 0.6
247.1116 C18H15O+ 2 247.1117 -0.43
248.12 C18H16O+ 2 248.1196 1.75
259.112 C19H15O+ 2 259.1117 0.9
261.1272 C19H17O+ 2 261.1274 -0.7
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
53.0386 9681.1 73
55.0179 4567.9 34
55.0543 9113.1 69
57.0699 11565.4 88
65.0386 10606.8 81
67.0543 25195.8 192
69.0335 3155.9 24
69.0699 2186.7 16
77.0387 2423.3 18
79.0543 27487.1 209
81.0699 8286.1 63
91.0543 130792.7 999
93.0701 19775 151
95.0492 23441.5 179
95.0856 9006.7 68
103.0543 16719.4 127
105.07 37924.2 289
107.0491 10752.9 82
107.0855 6462.5 49
109.0649 4918.2 37
109.1017 3046.6 23
115.0543 44989.7 343
116.0621 17889.2 136
117.07 20158.8 153
119.0856 30365.9 231
121.065 30783 235
128.0621 53835.4 411
129.07 18636.1 142
130.0777 5330 40
131.0493 8060.1 61
131.0857 8115.5 61
132.057 18892.7 144
133.1011 2791.5 21
135.0804 2770.9 21
141.0699 23805.5 181
142.0778 9076 69
143.0857 12786.3 97
144.0572 20009.4 152
145.0648 13784.2 105
146.073 4288.2 32
147.0807 14026.7 107
152.0622 7600.8 58
153.0702 8603 65
155.0858 5961.7 45
157.0648 6321.6 48
158.0725 12973.7 99
159.0805 6178.6 47
165.0699 21081.6 161
166.0781 5209.5 39
167.0856 6801.2 51
168.0572 2456.8 18
169.065 8406.7 64
170.073 7956.1 60
171.0803 12277.5 93
173.0966 2276.4 17
178.0777 20372.7 155
179.0858 11953.2 91
180.0938 3487.9 26
181.0644 9353.9 71
181.1016 2906.4 22
182.0728 3286.9 25
185.0965 4210 32
189.0702 10274.9 78
190.0778 7666.4 58
191.0855 9269.3 70
192.0937 5499.4 42
193.1016 6652.2 50
194.0721 3466.1 26
195.0807 8454.1 64
196.0886 5084.5 38
197.0958 2516.4 19
202.0776 10821.9 82
204.0935 4530.6 34
205.0646 4073.2 31
205.1013 8112.1 61
206.0726 2273.6 17
207.0805 7780.4 59
207.1167 2641.6 20
208.0885 5858.1 44
209.0959 4501.6 34
215.0857 19473.2 148
216.0934 7416.9 56
217.1015 4930.1 37
218.0731 7908.1 60
219.0807 13552.5 103
219.1167 2531.5 19
220.0884 2270.5 17
221.0963 8592.7 65
223.1115 2111.5 16
228.0936 8792.7 67
229.1013 14318.2 109
230.1092 2493.5 19
231.0809 8462.5 64
231.1162 3547.4 27
232.0885 7439.5 56
233.0965 8206.8 62
234.1037 4388.8 33
235.1117 4285.4 32
244.0887 4443 33
245.0964 5617.4 42
246.1041 3623.8 27
247.1116 4847.9 37
248.12 3005.1 22
259.112 4419.3 33
261.1272 2969.8 22
//
