ACCESSION: MSBNK-LCSB-LU066705
RECORD_TITLE: Betamethasone valerate; LC-ESI-QFT; MS2; CE: 75; 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 9695
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9693
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 4285480.0625
MS$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$SPLASH: splash10-0693-2930000000-36915019573ab0851c79
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0
55.0543 C4H7+ 1 55.0542 0.86
57.0698 C4H9+ 1 57.0699 -0.53
65.0386 C5H5+ 1 65.0386 -0.02
67.0541 C5H7+ 1 67.0542 -1.16
69.0334 C4H5O+ 1 69.0335 -1.31
69.0697 C5H9+ 1 69.0699 -2.09
77.0384 C6H5+ 1 77.0386 -2.02
79.0542 C6H7+ 1 79.0542 -0.59
81.0699 C6H9+ 2 81.0699 0.02
91.0542 C7H7+ 2 91.0542 0.02
93.0699 C7H9+ 2 93.0699 0.3
95.049 C6H7O+ 2 95.0491 -1.26
95.0856 C7H11+ 2 95.0855 0.74
103.0542 C8H7+ 2 103.0542 -0.08
105.0699 C8H9+ 2 105.0699 -0.15
107.0492 C7H7O+ 2 107.0491 0.36
107.0855 C8H11+ 2 107.0855 0.21
109.0648 C7H9O+ 2 109.0648 -0.35
109.101 C8H13+ 2 109.1012 -1.19
115.0543 C9H7+ 2 115.0542 0.25
116.0618 C9H8+ 2 116.0621 -1.89
117.0699 C9H9+ 2 117.0699 0.51
119.0856 C9H11+ 2 119.0855 0.76
121.0648 C8H9O+ 2 121.0648 -0.25
121.1013 C9H13+ 2 121.1012 1.2
123.0804 C8H11O+ 2 123.0804 0.01
128.062 C10H8+ 2 128.0621 -0.65
129.0698 C10H9+ 2 129.0699 -0.38
130.0776 C10H10+ 2 130.0777 -1.06
131.049 C9H7O+ 2 131.0491 -0.97
131.0856 C10H11+ 2 131.0855 0.6
132.057 C9H8O+ 2 132.057 -0.02
133.0647 C9H9O+ 2 133.0648 -0.8
133.1014 C10H13+ 2 133.1012 1.66
135.0804 C9H11O+ 2 135.0804 -0.4
141.0699 C11H9+ 2 141.0699 0.2
142.0777 C11H10+ 2 142.0777 0.21
143.0856 C11H11+ 2 143.0855 0.55
144.0571 C10H8O+ 2 144.057 0.83
145.0648 C10H9O+ 2 145.0648 0.01
145.101 C11H13+ 2 145.1012 -1.21
146.0725 C10H10O+ 2 146.0726 -1.12
147.0804 C10H11O+ 2 147.0804 -0.47
152.062 C12H8+ 2 152.0621 -0.53
153.0698 C12H9+ 2 153.0699 -0.61
155.0855 C12H11+ 2 155.0855 0.03
156.0931 C12H12+ 2 156.0934 -1.8
157.0648 C11H9O+ 2 157.0648 -0.16
158.0728 C11H10O+ 2 158.0726 0.92
159.0803 C11H11O+ 2 159.0804 -0.6
161.0963 C11H13O+ 2 161.0961 1.35
165.0697 C13H9+ 2 165.0699 -0.9
166.0776 C13H10+ 2 166.0777 -0.78
167.0853 C13H11+ 2 167.0855 -1.12
168.057 C12H8O+ 2 168.057 0.32
169.0645 C12H9O+ 2 169.0648 -1.47
170.0729 C12H10O+ 2 170.0726 1.87
171.0804 C12H11O+ 2 171.0804 -0.26
172.0884 C12H12O+ 2 172.0883 0.91
173.096 C12H13O+ 2 173.0961 -0.4
178.0772 C14H10+ 2 178.0777 -2.77
179.0853 C14H11+ 2 179.0855 -1.12
180.0933 C14H12+ 2 180.0934 -0.42
181.0647 C13H9O+ 2 181.0648 -0.27
181.1009 C14H13+ 2 181.1012 -1.58
182.0724 C13H10O+ 2 182.0726 -1.01
183.0805 C13H11O+ 2 183.0804 0.35
185.0962 C13H13O+ 2 185.0961 0.8
189.0702 C15H9+ 2 189.0699 1.85
190.0776 C15H10+ 2 190.0777 -0.38
191.0854 C15H11+ 2 191.0855 -0.68
192.0931 C15H12+ 2 192.0934 -1.13
193.1012 C15H13+ 2 193.1012 -0.07
194.073 C14H10O+ 2 194.0726 1.96
195.0804 C14H11O+ 2 195.0804 -0.22
196.0879 C14H12O+ 2 196.0883 -1.98
197.0961 C14H13O+ 2 197.0961 -0.09
202.0777 C16H10+ 2 202.0777 -0.17
203.0852 C16H11+ 2 203.0855 -1.79
204.0936 C16H12+ 2 204.0934 1.31
205.065 C15H9O+ 2 205.0648 0.92
205.101 C16H13+ 2 205.1012 -0.98
206.0723 C15H10O+ 2 206.0726 -1.65
207.0803 C15H11O+ 2 207.0804 -0.65
207.1161 C16H15+ 2 207.1168 -3.57
208.0884 C15H12O+ 2 208.0883 0.4
209.096 C15H13O+ 2 209.0961 -0.37
215.0852 C17H11+ 2 215.0855 -1.46
216.0932 C17H12+ 2 216.0934 -0.72
217.1008 C17H13+ 2 217.1012 -1.6
218.0731 C16H10O+ 2 218.0726 2.04
219.0803 C16H11O+ 2 219.0804 -0.66
219.1172 C17H15+ 2 219.1168 1.74
220.0875 C16H12O+ 2 220.0883 -3.61
221.0964 C16H13O+ 2 221.0961 1.48
222.104 C16H14O+ 2 222.1039 0.26
223.1114 C16H15O+ 2 223.1117 -1.36
228.0931 C18H12+ 2 228.0934 -1.24
229.1012 C18H13+ 2 229.1012 0.12
230.1088 C18H14+ 2 230.109 -0.78
231.0805 C17H11O+ 2 231.0804 0.21
231.1169 C18H15+ 2 231.1168 0.17
232.0882 C17H12O+ 2 232.0883 -0.16
233.0966 C17H13O+ 2 233.0961 2.16
234.104 C17H14O+ 2 234.1039 0.41
235.1121 C17H15O+ 2 235.1117 1.35
243.1162 C19H15+ 2 243.1168 -2.51
244.0877 C18H12O+ 2 244.0883 -2.44
245.0965 C18H13O+ 2 245.0961 1.7
246.1036 C18H14O+ 2 246.1039 -1.26
247.1117 C18H15O+ 2 247.1117 -0.18
248.1195 C18H16O+ 2 248.1196 -0.28
249.1272 C18H17O+ 2 249.1274 -0.81
259.1113 C19H15O+ 2 259.1117 -1.58
261.1278 C19H17O+ 2 261.1274 1.4
263.1432 C19H19O+ 2 263.143 0.5
PK$NUM_PEAK: 117
PK$PEAK: m/z int. rel.int.
53.0386 5838.3 88
55.0543 9926.4 151
57.0698 10156.3 154
65.0386 6135.7 93
67.0541 21843 332
69.0334 4575 69
69.0697 3117.3 47
77.0384 2390.6 36
79.0542 20255.4 308
81.0699 6746.7 102
91.0542 65665.5 999
93.0699 19297.6 293
95.049 13079.2 198
95.0856 14777.9 224
103.0542 4651.5 70
105.0699 41589.6 632
107.0492 7011.1 106
107.0855 16460.9 250
109.0648 3425.3 52
109.101 6486.4 98
115.0543 19919.8 303
116.0618 3724.7 56
117.0699 13026.1 198
119.0856 35888.7 545
121.0648 38676.2 588
121.1013 2802.3 42
123.0804 5814.5 88
128.062 31732.3 482
129.0698 12153.2 184
130.0776 4709.1 71
131.049 3994.6 60
131.0856 12752.2 194
132.057 9100.2 138
133.0647 3072 46
133.1014 6895.3 104
135.0804 5271.6 80
141.0699 19908 302
142.0777 9988 151
143.0856 15402.3 234
144.0571 7828.6 119
145.0648 15849 241
145.101 7000.3 106
146.0725 5089.2 77
147.0804 34395.9 523
152.062 3993.5 60
153.0698 5921 90
155.0855 9533.3 145
156.0931 2627.1 39
157.0648 2359 35
158.0728 14023.3 213
159.0803 21178.9 322
161.0963 3943.7 59
165.0697 12702.4 193
166.0776 3936.9 59
167.0853 3385.9 51
168.057 2458.2 37
169.0645 6012.2 91
170.0729 4091 62
171.0804 18333 278
172.0884 2371.2 36
173.096 7345.2 111
178.0772 9978.2 151
179.0853 8932.7 135
180.0933 5802.1 88
181.0647 5362.7 81
181.1009 2402.3 36
182.0724 4071.6 61
183.0805 5563.4 84
185.0962 8013.3 121
189.0702 4616.6 70
190.0776 5790.6 88
191.0854 8320.4 126
192.0931 6253.6 95
193.1012 5496.9 83
194.073 3430.7 52
195.0804 6674.4 101
196.0879 4439 67
197.0961 2742.6 41
202.0777 3698.2 56
203.0852 4572 69
204.0936 3716.8 56
205.065 2318.4 35
205.101 6822.3 103
206.0723 3055.4 46
207.0803 5399.1 82
207.1161 2914.7 44
208.0884 11820.8 179
209.096 7554.7 114
215.0852 7356.2 111
216.0932 7271 110
217.1008 2982.4 45
218.0731 2422.6 36
219.0803 8983.2 136
219.1172 5358.8 81
220.0875 3658.4 55
221.0964 14428.6 219
222.104 3994.2 60
223.1114 2971.6 45
228.0931 3711.7 56
229.1012 7815.7 118
230.1088 5506.8 83
231.0805 5208.3 79
231.1169 4053.8 61
232.0882 7181.9 109
233.0966 13523.5 205
234.104 7739.1 117
235.1121 7020.9 106
243.1162 3241.8 49
244.0877 2019.1 30
245.0965 3930.7 59
246.1036 5429.7 82
247.1117 9820.1 149
248.1195 6221.2 94
249.1272 3288.7 50
259.1113 6207.4 94
261.1278 5618.8 85
263.1432 4790.8 72
//
