ACCESSION: MSBNK-Eawag-EQ324406
RECORD_TITLE: Betamethasone 21; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3244
CH$NAME: Betamethasone 21
CH$NAME: [2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H31FO6
CH$EXACT_MASS: 434.21047
CH$SMILES: O=C(OCC(=O)[C@]3(O)[C@]2(C[C@H](O)[C@]4(F)[C@@]/1(\C(=C/C(=O)\C=C\1)CC[C@H]4[C@@H]2C[C@@H]3C)C)C)C
CH$IUPAC: InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17-,18-,19-,21-,22-,23-,24-/m0/s1
CH$LINK: CAS
987-24-6
CH$LINK: KEGG
D01402
CH$LINK: PUBCHEM
CID:443967
CH$LINK: INCHIKEY
AKUJBENLRBOFTD-QZIXMDIESA-N
CH$LINK: CHEMSPIDER
392014
CH$LINK: COMPTOX
DTXSID8022668
AC$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 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 435.2171
MS$FOCUSED_ION: PRECURSOR_M/Z 435.2177
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-004l-2920000000-8939e77a487ba7bf4e17
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 1.05
53.0022 C3HO+ 1 53.0022 -0.02
53.0387 C4H5+ 1 53.0386 1.57
55.0179 C3H3O+ 1 55.0178 1.07
61.0283 C2H5O2+ 1 61.0284 -1.08
65.0385 C5H5+ 1 65.0386 -1.33
67.0541 C5H7+ 1 67.0542 -1.29
69.0334 C4H5O+ 1 69.0335 -1.76
69.0698 C5H9+ 1 69.0699 -1.69
71.0491 C4H7O+ 1 71.0491 -0.44
77.0384 C6H5+ 1 77.0386 -2.42
78.0462 C6H6+ 1 78.0464 -2.97
79.0541 C6H7+ 1 79.0542 -1.35
81.0334 C5H5O+ 1 81.0335 -0.76
81.0697 C6H9+ 1 81.0699 -2.06
83.0491 C5H7O+ 1 83.0491 -0.62
91.0541 C7H7+ 1 91.0542 -1.72
93.0697 C7H9+ 1 93.0699 -1.68
95.049 C6H7O+ 1 95.0491 -1.7
95.0854 C7H11+ 1 95.0855 -1.33
97.0647 C6H9O+ 1 97.0648 -1.35
103.0541 C8H7+ 1 103.0542 -1.03
104.062 C8H8+ 1 104.0621 -0.59
105.0446 C6H5N2+ 1 105.0447 -1
105.0697 C8H9+ 1 105.0699 -1.4
107.049 C7H7O+ 1 107.0491 -1.23
107.0854 C8H11+ 1 107.0855 -1.09
108.0567 C7H8O+ 1 108.057 -2.28
109.0449 C7H6F+ 1 109.0448 0.6
109.0646 C7H9O+ 1 109.0648 -1.75
109.101 C8H13+ 1 109.1012 -1.44
111.0438 C6H7O2+ 1 111.0441 -2.66
115.0541 C9H7+ 1 115.0542 -1.54
116.0619 C9H8+ 1 116.0621 -1.65
117.0697 C9H9+ 1 117.0699 -1.68
118.0774 C9H10+ 1 118.0777 -2.72
119.0854 C9H11+ 1 119.0855 -1.4
121.0646 C8H9O+ 1 121.0648 -1.5
123.0804 C8H11O+ 1 123.0804 0.07
125.0597 C7H9O2+ 1 125.0597 -0.37
127.0541 C10H7+ 1 127.0542 -1.15
128.0618 C10H8+ 1 128.0621 -1.65
129.0697 C10H9+ 1 129.0699 -1.68
130.0776 C10H10+ 1 130.0777 -0.86
131.0489 C9H7O+ 1 131.0491 -1.54
131.0853 C10H11+ 1 131.0855 -1.42
132.0568 C9H8O+ 1 132.057 -1.11
133.0645 C9H9O+ 1 133.0648 -2.26
133.101 C10H13+ 1 133.1012 -1.1
135.0803 C9H11O+ 1 135.0804 -1.05
141.0695 C11H9+ 1 141.0699 -2.39
142.0775 C11H10+ 1 142.0777 -1.14
143.0854 C11H11+ 1 143.0855 -0.61
144.0568 C10H8O+ 1 144.057 -0.88
145.0646 C10H9O+ 1 145.0648 -1.18
145.101 C11H13+ 1 145.1012 -1.15
146.0724 C10H10O+ 1 146.0726 -1.28
147.0802 C10H11O+ 1 147.0804 -1.71
152.0617 C12H8+ 1 152.0621 -1.98
153.0696 C12H9+ 1 153.0699 -1.68
154.0774 C12H10+ 1 154.0777 -1.96
155.0489 C11H7O+ 1 155.0491 -1.56
155.06 C10H7N2+ 1 155.0604 -2.16
155.0851 C12H11+ 1 155.0855 -2.75
156.0565 C11H8O+ 1 156.057 -3.12
156.0931 C12H12+ 1 156.0934 -1.81
157.0646 C11H9O+ 1 157.0648 -1.47
157.1007 C12H13+ 1 157.1012 -3.35
158.0723 C11H10O+ 1 158.0726 -1.75
159.0802 C11H11O+ 1 159.0804 -1.39
161.0958 C11H13O+ 1 161.0961 -1.75
165.0696 C13H9+ 1 165.0699 -1.74
166.0772 C13H10+ 1 166.0777 -2.78
167.0852 C13H11+ 1 167.0855 -2.08
168.057 C12H8O+ 1 168.057 0.08
168.0931 C13H12+ 1 168.0934 -1.32
169.0643 C12H9O+ 1 169.0648 -3.02
169.1008 C13H13+ 1 169.1012 -2.47
170.0721 C12H10O+ 1 170.0726 -3.15
171.08 C12H11O+ 1 171.0804 -2.64
172.0877 C12H12O+ 1 172.0883 -3.41
173.0961 C12H13O+ 1 173.0961 -0.01
176.0617 C14H8+ 1 176.0621 -2.05
177.0694 C14H9+ 1 177.0699 -2.47
178.0773 C14H10+ 1 178.0777 -2.03
179.0852 C14H11+ 1 179.0855 -2.05
180.0927 C14H12+ 1 180.0934 -3.73
181.0644 C13H9O+ 1 181.0648 -1.89
181.101 C14H13+ 1 181.1012 -0.98
182.0723 C13H10O+ 1 182.0726 -1.79
183.08 C13H11O+ 1 183.0804 -2.41
184.0882 C13H12O+ 1 184.0883 -0.36
185.0957 C13H13O+ 1 185.0961 -2.01
189.0695 C15H9+ 1 189.0699 -1.99
190.0773 C15H10+ 1 190.0777 -2.22
191.0852 C15H11+ 1 191.0855 -1.55
192.093 C15H12+ 1 192.0934 -1.94
193.0643 C14H9O+ 1 193.0648 -2.75
193.1006 C15H13+ 1 193.1012 -3.04
194.0723 C14H10O+ 1 194.0726 -1.68
194.1088 C15H14+ 1 194.109 -0.99
195.0799 C14H11O+ 1 195.0804 -2.83
196.0881 C14H12O+ 1 196.0883 -1.05
197.0956 C14H13O+ 1 197.0961 -2.54
202.0771 C16H10+ 1 202.0777 -2.83
203.0849 C16H11+ 1 203.0855 -3.28
204.093 C16H12+ 1 204.0934 -1.82
205.0648 C15H9O+ 1 205.0648 -0.2
205.101 C16H13+ 1 205.1012 -1.06
206.0723 C15H10O+ 1 206.0726 -1.58
206.1087 C16H14+ 1 206.109 -1.37
207.0801 C15H11O+ 1 207.0804 -1.84
207.1171 C16H15+ 2 207.1168 1.27
208.0879 C15H12O+ 1 208.0883 -1.66
209.0955 C15H13O+ 1 209.0961 -2.64
210.1038 C15H14O+ 1 210.1039 -0.74
211.1108 C15H15O+ 1 211.1117 -4.6
215.0851 C17H11+ 1 215.0855 -1.8
216.0929 C17H12+ 1 216.0934 -1.95
217.1007 C17H13+ 1 217.1012 -2.06
218.0719 C16H10O+ 1 218.0726 -3.1
218.1089 C17H14+ 1 218.109 -0.24
219.08 C16H11O+ 1 219.0804 -2.2
219.1164 C17H15+ 1 219.1168 -1.99
220.0877 C16H12O+ 1 220.0883 -2.39
220.1249 C17H16+ 2 220.1247 1.22
221.0956 C16H13O+ 1 221.0961 -2.13
222.1034 C16H14O+ 1 222.1039 -2.19
223.1114 C16H15O+ 1 223.1117 -1.71
226.0774 C18H10+ 1 226.0777 -1.42
227.085 C18H11+ 1 227.0855 -2.19
228.0929 C18H12+ 1 228.0934 -2.02
229.1006 C18H13+ 1 229.1012 -2.34
230.1089 C18H14+ 1 230.109 -0.57
231.0799 C17H11O+ 1 231.0804 -2.34
231.1164 C18H15+ 1 231.1168 -1.89
232.0878 C17H12O+ 1 232.0883 -2.1
233.0957 C17H13O+ 1 233.0961 -1.59
233.1326 C18H17+ 2 233.1325 0.48
234.1037 C17H14O+ 1 234.1039 -0.71
235.1116 C17H15O+ 1 235.1117 -0.52
239.0852 C19H11+ 1 239.0855 -1.24
241.1007 C19H13+ 1 241.1012 -2.02
242.1087 C19H14+ 1 242.109 -1.21
243.1162 C19H15+ 1 243.1168 -2.46
244.088 C18H12O+ 1 244.0883 -0.97
245.0956 C18H13O+ 1 245.0961 -2.01
246.103 C18H14O+ 1 246.1039 -3.6
247.1112 C18H15O+ 1 247.1117 -2.07
248.1192 C18H16O+ 1 248.1196 -1.6
249.1268 C18H17O+ 1 249.1274 -2.33
252.0926 C20H12+ 1 252.0934 -2.78
253.1012 C20H13+ 2 253.1012 0.09
255.0805 C19H11O+ 2 255.0804 0.39
256.0883 C19H12O+ 2 256.0883 0.17
257.096 C19H13O+ 2 257.0961 -0.16
258.1042 C19H14O+ 2 258.1039 0.98
259.1112 C19H15O+ 1 259.1117 -2.28
261.1271 C19H17O+ 1 261.1274 -1.15
271.1116 C20H15O+ 2 271.1117 -0.34
285.1269 C21H17O+ 1 285.1274 -1.76
PK$NUM_PEAK: 161
PK$PEAK: m/z int. rel.int.
51.023 45758.6 5
53.0022 51505.2 5
53.0387 176752.9 20
55.0179 65210.3 7
61.0283 355897.6 41
65.0385 729170.7 84
67.0541 1154080.6 133
69.0334 386918.7 44
69.0698 236907.3 27
71.0491 60808.1 7
77.0384 348113 40
78.0462 64075.6 7
79.0541 2445948.7 282
81.0334 166223.1 19
81.0697 483404.1 55
83.0491 68691.9 7
91.0541 8641621.9 999
93.0697 1355498.6 156
95.049 2844248.8 328
95.0854 490057.4 56
97.0647 60531 6
103.0541 1247822.4 144
104.062 346907.4 40
105.0446 398489.6 46
105.0697 3441402.7 397
107.049 785265.4 90
107.0854 579291.7 66
108.0567 46862.5 5
109.0449 37432.8 4
109.0646 288752.5 33
109.101 74714.1 8
111.0438 41000.7 4
115.0541 3239433.9 374
116.0619 1044410.2 120
117.0697 1490256.4 172
118.0774 63595.9 7
119.0854 2475562.4 286
121.0646 3022051 349
123.0804 176143.4 20
125.0597 56164.4 6
127.0541 207638.5 24
128.0618 4634152.5 535
129.0697 1798842.8 207
130.0776 531455 61
131.0489 628657.4 72
131.0853 635284.2 73
132.0568 1507479.5 174
133.0645 286261.9 33
133.101 186764.2 21
135.0803 421354.8 48
141.0695 2191661.7 253
142.0775 1162686.8 134
143.0854 902928.8 104
144.0568 1108862.1 128
145.0646 1902099.7 219
145.101 247633.8 28
146.0724 438138.3 50
147.0802 1442383.3 166
152.0617 872634.3 100
153.0696 1244515.9 143
154.0774 435353.3 50
155.0489 214707.7 24
155.06 376316.6 43
155.0851 918731.2 106
156.0565 92806.3 10
156.0931 62983.2 7
157.0646 720830.2 83
157.1007 164000.2 18
158.0723 1308102.7 151
159.0802 956298.8 110
161.0958 84497.4 9
165.0696 2162814.3 250
166.0772 589095.8 68
167.0852 792965.1 91
168.057 331483.3 38
168.0931 80423.3 9
169.0643 627716.1 72
169.1008 174328.9 20
170.0721 359456 41
171.08 1171178.1 135
172.0877 115539.7 13
173.0961 68450.5 7
176.0617 93599.7 10
177.0694 248086.2 28
178.0773 2583737.4 298
179.0852 2357087.3 272
180.0927 322191 37
181.0644 1402306.2 162
181.101 191815 22
182.0723 737924.5 85
183.08 579181.8 66
184.0882 77526.9 8
185.0957 239884.1 27
189.0695 1097887.2 126
190.0773 721883.2 83
191.0852 1115155.6 128
192.093 809995.2 93
193.0643 43948.7 5
193.1006 714879.1 82
194.0723 518450 59
194.1088 90317.5 10
195.0799 1260818.7 145
196.0881 475692.3 54
197.0956 395859.9 45
202.0771 1116456.9 129
203.0849 1038487.9 120
204.093 559802.6 64
205.0648 428420.5 49
205.101 718163.7 83
206.0723 99905.7 11
206.1087 94143.4 10
207.0801 973789.9 112
207.1171 75038.3 8
208.0879 574274.2 66
209.0955 616489.8 71
210.1038 59352.8 6
211.1108 63847.5 7
215.0851 1259859.4 145
216.0929 536281.4 61
217.1007 473059.1 54
218.0719 479116.1 55
218.1089 98380.6 11
219.08 1039962.9 120
219.1164 222560.3 25
220.0877 305254.5 35
220.1249 52530.6 6
221.0956 821994.2 95
222.1034 484651.9 56
223.1114 219735.9 25
226.0774 84557.8 9
227.085 242045.8 27
228.0929 786256.7 90
229.1006 896242 103
230.1089 167339 19
231.0799 604171.4 69
231.1164 286950.9 33
232.0878 713328.2 82
233.0957 858051.8 99
233.1326 56485 6
234.1037 268048.9 30
235.1116 395568.4 45
239.0852 93567.2 10
241.1007 177241.2 20
242.1087 220064.2 25
243.1162 327913.4 37
244.088 207749.1 24
245.0956 646369 74
246.103 488370.5 56
247.1112 621191.5 71
248.1192 226310.2 26
249.1268 74258.8 8
252.0926 67601.4 7
253.1012 92467.1 10
255.0805 112881.9 13
256.0883 55779.5 6
257.096 46702.9 5
258.1042 46937 5
259.1112 186388.3 21
261.1271 160166.3 18
271.1116 98497.5 11
285.1269 41329.9 4
//
