ACCESSION: MSBNK-Eawag-EQ324404
RECORD_TITLE: Betamethasone 21; LC-ESI-QFT; MS2; CE: 60; 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 60 (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$SPLASH: splash10-05fs-1940000000-45a949b0adceac4a2fcf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -0.67
59.0491 C3H7O+ 1 59.0491 0.15
61.0284 C2H5O2+ 1 61.0284 -0.59
65.0384 C5H5+ 1 65.0386 -1.95
67.0542 C5H7+ 1 67.0542 -1.14
69.0334 C4H5O+ 1 69.0335 -1.9
69.0698 C5H9+ 1 69.0699 -0.82
71.0127 C3H3O2+ 1 71.0128 -0.79
71.049 C4H7O+ 1 71.0491 -1.57
77.0383 C6H5+ 1 77.0386 -3.46
79.0541 C6H7+ 1 79.0542 -1.22
81.0698 C6H9+ 1 81.0699 -1.32
83.049 C5H7O+ 1 83.0491 -1.22
83.0853 C6H11+ 1 83.0855 -2.73
91.0541 C7H7+ 1 91.0542 -1.61
93.0697 C7H9+ 1 93.0699 -1.47
95.049 C6H7O+ 1 95.0491 -1.17
95.0854 C7H11+ 1 95.0855 -1.33
97.0646 C6H9O+ 1 97.0648 -2.18
101.023 C4H5O3+ 1 101.0233 -3.47
103.0541 C8H7+ 1 103.0542 -0.94
105.0698 C8H9+ 1 105.0699 -1.02
107.049 C7H7O+ 1 107.0491 -1.23
107.0854 C8H11+ 1 107.0855 -1.09
109.0647 C7H9O+ 1 109.0648 -1.3
109.1011 C8H13+ 1 109.1012 -0.98
111.0439 C6H7O2+ 1 111.0441 -1.49
111.0802 C7H11O+ 1 111.0804 -2.17
115.0389 C5H7O3+ 1 115.039 -0.79
115.054 C9H7+ 1 115.0542 -1.8
115.0755 C6H11O2+ 1 115.0754 1.51
116.0618 C9H8+ 1 116.0621 -1.82
117.0697 C9H9+ 1 117.0699 -1.68
119.0854 C9H11+ 1 119.0855 -1.15
121.0646 C8H9O+ 1 121.0648 -1.25
121.1011 C9H13+ 1 121.1012 -0.96
123.0802 C8H11O+ 1 123.0804 -1.72
125.0595 C7H9O2+ 1 125.0597 -1.41
128.0619 C10H8+ 1 128.0621 -1.5
129.0697 C10H9+ 1 129.0699 -1.06
130.0776 C10H10+ 1 130.0777 -0.71
131.0854 C10H11+ 1 131.0855 -0.74
132.0569 C9H8O+ 1 132.057 -0.65
133.0646 C9H9O+ 1 133.0648 -1.14
133.101 C10H13+ 1 133.1012 -1.18
135.0802 C9H11O+ 1 135.0804 -1.64
137.0592 C8H9O2+ 1 137.0597 -3.98
137.0958 C9H13O+ 1 137.0961 -2.42
141.0697 C11H9+ 1 141.0699 -1.47
142.0776 C11H10+ 1 142.0777 -1
143.0854 C11H11+ 1 143.0855 -0.75
144.057 C10H8O+ 1 144.057 -0.11
144.0931 C11H12+ 1 144.0934 -1.68
145.0647 C10H9O+ 1 145.0648 -0.97
145.101 C11H13+ 1 145.1012 -1.08
146.0724 C10H10O+ 1 146.0726 -1.21
147.0802 C10H11O+ 1 147.0804 -1.44
149.0959 C10H13O+ 1 149.0961 -1.15
151.075 C9H11O2+ 1 151.0754 -2.29
152.0615 C12H8+ 1 152.0621 -3.83
153.0695 C12H9+ 1 153.0699 -2.66
153.0908 C9H13O2+ 1 153.091 -1.61
154.0773 C12H10+ 1 154.0777 -2.41
155.0853 C12H11+ 1 155.0855 -1.78
156.0567 C11H8O+ 1 156.057 -1.71
156.0931 C12H12+ 1 156.0934 -1.55
157.0642 C11H9O+ 1 157.0648 -3.64
157.1009 C12H13+ 1 157.1012 -1.83
158.0724 C11H10O+ 1 158.0726 -1.69
159.0802 C11H11O+ 1 159.0804 -1.39
160.0879 C11H12O+ 1 160.0883 -2.29
161.0958 C11H13O+ 1 161.0961 -2
163.0749 C10H11O2+ 1 163.0754 -2.86
165.0697 C13H9+ 1 165.0699 -0.95
166.0775 C13H10+ 1 166.0777 -1.4
167.0854 C13H11+ 1 167.0855 -0.76
167.1062 C10H15O2+ 1 167.1067 -2.43
168.0565 C12H8O+ 1 168.057 -2.54
168.0929 C13H12+ 1 168.0934 -2.93
169.0644 C12H9O+ 1 169.0648 -2.26
169.1008 C13H13+ 1 169.1012 -2.11
170.0721 C12H10O+ 1 170.0726 -2.86
171.0801 C12H11O+ 1 171.0804 -2.11
172.0881 C12H12O+ 1 172.0883 -1.03
173.0958 C12H13O+ 1 173.0961 -1.63
175.075 C11H11O2+ 1 175.0754 -1.92
175.1115 C12H15O+ 1 175.1117 -1.55
178.0775 C14H10+ 1 178.0777 -1.36
179.0852 C14H11+ 1 179.0855 -1.99
180.0927 C14H12+ 1 180.0934 -3.4
181.0647 C13H9O+ 1 181.0648 -0.78
181.1008 C14H13+ 1 181.1012 -1.97
182.0724 C13H10O+ 1 182.0726 -1.46
183.0798 C13H11O+ 1 183.0804 -3.28
183.1167 C14H15+ 1 183.1168 -0.47
184.0879 C13H12O+ 1 184.0883 -2.04
185.0958 C13H13O+ 1 185.0961 -1.36
187.0752 C12H11O2+ 1 187.0754 -0.94
187.1112 C13H15O+ 1 187.1117 -3.11
189.0694 C15H9+ 1 189.0699 -2.26
189.0904 C12H13O2+ 1 189.091 -3.15
190.0769 C15H10+ 1 190.0777 -4.32
191.0854 C15H11+ 1 191.0855 -0.51
192.093 C15H12+ 1 192.0934 -2.09
193.1009 C15H13+ 1 193.1012 -1.69
194.0725 C14H10O+ 1 194.0726 -0.7
194.1086 C15H14+ 1 194.109 -2.17
195.0801 C14H11O+ 1 195.0804 -1.75
195.1162 C15H15+ 1 195.1168 -3.32
196.0878 C14H12O+ 1 196.0883 -2.43
197.0956 C14H13O+ 1 197.0961 -2.39
198.1034 C14H14O+ 1 198.1039 -2.86
199.075 C13H11O2+ 1 199.0754 -1.69
199.1116 C14H15O+ 1 199.1117 -0.86
202.077 C16H10+ 1 202.0777 -3.47
203.0848 C16H11+ 1 203.0855 -3.48
204.0931 C16H12+ 1 204.0934 -1.04
205.0647 C15H9O+ 1 205.0648 -0.3
205.101 C16H13+ 1 205.1012 -0.81
206.0728 C15H10O+ 2 206.0726 0.7
206.1083 C16H14+ 1 206.109 -3.21
207.0804 C15H11O+ 1 207.0804 -0.15
207.1169 C16H15+ 1 207.1168 0.35
208.0881 C15H12O+ 1 208.0883 -0.94
209.0958 C15H13O+ 1 209.0961 -1.49
209.132 C16H17+ 1 209.1325 -2.33
210.1037 C15H14O+ 1 210.1039 -0.98
211.1114 C15H15O+ 1 211.1117 -1.52
212.119 C15H16O+ 1 212.1196 -2.44
213.1271 C15H17O+ 1 213.1274 -1.56
215.0853 C17H11+ 1 215.0855 -0.87
215.106 C14H15O2+ 1 215.1067 -3
216.0929 C17H12+ 1 216.0934 -2.04
217.1011 C17H13+ 1 217.1012 -0.22
218.0725 C16H10O+ 1 218.0726 -0.49
218.1082 C17H14+ 1 218.109 -3.45
219.0805 C16H11O+ 2 219.0804 0.36
219.1164 C17H15+ 1 219.1168 -1.9
220.0879 C16H12O+ 1 220.0883 -1.57
220.1241 C17H16+ 1 220.1247 -2.42
221.0958 C16H13O+ 1 221.0961 -1.36
221.1319 C17H17+ 1 221.1325 -2.65
222.1035 C16H14O+ 1 222.1039 -2.01
223.1114 C16H15O+ 1 223.1117 -1.49
224.0826 C15H12O2+ 1 224.0832 -2.46
224.1193 C16H16O+ 1 224.1196 -1.1
225.0904 C15H13O2+ 1 225.091 -2.56
225.1268 C16H17O+ 1 225.1274 -2.45
227.0857 C18H11+ 2 227.0855 0.76
227.1429 C16H19O+ 1 227.143 -0.45
228.0931 C18H12+ 1 228.0934 -1.19
229.1007 C18H13+ 1 229.1012 -2.26
230.1088 C18H14+ 1 230.109 -0.66
231.0801 C17H11O+ 1 231.0804 -1.3
231.1164 C18H15+ 1 231.1168 -1.76
232.088 C17H12O+ 1 232.0883 -1.02
232.1236 C18H16+ 1 232.1247 -4.4
233.0957 C17H13O+ 1 233.0961 -1.85
233.1318 C18H17+ 1 233.1325 -2.73
234.1034 C17H14O+ 1 234.1039 -2.25
234.1396 C18H18+ 1 234.1403 -3
235.1113 C17H15O+ 1 235.1117 -2.01
235.1477 C18H19+ 1 235.1481 -1.86
236.1191 C17H16O+ 1 236.1196 -1.93
236.1551 C18H20+ 1 236.156 -3.78
237.1268 C17H17O+ 1 237.1274 -2.37
238.1348 C17H18O+ 1 238.1352 -1.92
239.1065 C16H15O2+ 1 239.1067 -0.69
239.1425 C17H19O+ 1 239.143 -2.39
241.1003 C19H13+ 1 241.1012 -3.76
242.1085 C19H14+ 1 242.109 -1.95
243.116 C19H15+ 1 243.1168 -3.36
244.0879 C18H12O+ 1 244.0883 -1.54
244.1244 C19H16+ 1 244.1247 -1.07
245.0957 C18H13O+ 1 245.0961 -1.43
245.1318 C19H17+ 1 245.1325 -2.56
246.1037 C18H14O+ 1 246.1039 -0.84
247.1112 C18H15O+ 1 247.1117 -2.19
248.1192 C18H16O+ 1 248.1196 -1.6
249.1268 C18H17O+ 1 249.1274 -2.37
249.1634 C19H21+ 1 249.1638 -1.47
250.1344 C18H18O+ 1 250.1352 -3.22
251.1061 C17H15O2+ 1 251.1067 -2.17
251.1425 C18H19O+ 1 251.143 -2.32
252.1504 C18H20O+ 1 252.1509 -1.93
253.1008 C20H13+ 1 253.1012 -1.45
253.1578 C18H21O+ 1 253.1587 -3.64
256.0879 C19H12O+ 1 256.0883 -1.55
257.1321 C20H17+ 1 257.1325 -1.43
258.1037 C19H14O+ 1 258.1039 -0.8
258.1402 C20H18+ 2 258.1403 -0.32
259.1112 C19H15O+ 1 259.1117 -2.13
259.1473 C20H19+ 1 259.1481 -3.31
260.1193 C19H16O+ 1 260.1196 -1.06
261.1267 C19H17O+ 1 261.1274 -2.73
261.1637 C20H21+ 2 261.1638 -0.45
262.1348 C19H18O+ 1 262.1352 -1.63
263.1426 C19H19O+ 1 263.143 -1.83
264.1509 C19H20O+ 2 264.1509 0.13
265.1584 C19H21O+ 1 265.1587 -1.25
267.1157 C21H15+ 1 267.1168 -4.26
271.1112 C20H15O+ 1 271.1117 -2
272.1189 C20H16O+ 1 272.1196 -2.38
273.1266 C20H17O+ 1 273.1274 -2.93
274.0984 C19H14O2+ 1 274.0988 -1.5
274.1348 C20H18O+ 1 274.1352 -1.56
275.1059 C19H15O2+ 1 275.1067 -2.75
275.1421 C20H19O+ 1 275.143 -3.28
276.1145 C19H16O2+ 2 276.1145 0.21
276.1504 C20H20O+ 1 276.1509 -1.8
277.1222 C19H17O2+ 2 277.1223 -0.53
277.1577 C20H21O+ 1 277.1587 -3.43
278.1657 C20H22O+ 1 278.1665 -2.97
279.1733 C20H23O+ 1 279.1743 -3.84
285.1269 C21H17O+ 1 285.1274 -1.58
286.1345 C21H18O+ 1 286.1352 -2.61
289.1213 C20H17O2+ 1 289.1223 -3.38
289.1581 C21H21O+ 1 289.1587 -2.18
290.1294 C20H18O2+ 1 290.1301 -2.38
291.1373 C20H19O2+ 1 291.138 -2.29
301.1581 C22H21O+ 1 301.1587 -1.93
304.1444 C21H20O2+ 1 304.1458 -4.41
PK$NUM_PEAK: 222
PK$PEAK: m/z int. rel.int.
55.0542 53572.5 7
59.0491 53109.6 7
61.0284 702983.4 94
65.0384 201691.5 27
67.0542 1003970.3 135
69.0334 335862.6 45
69.0698 403121.3 54
71.0127 49196.8 6
71.049 193668.6 26
77.0383 61409 8
79.0541 1172157.1 157
81.0698 735187.5 98
83.049 96539.5 12
83.0853 73487.9 9
91.0541 2694000.2 362
93.0697 1573857.8 211
95.049 739608.3 99
95.0854 1390812 187
97.0646 217094.4 29
101.023 90695.7 12
103.0541 309683.8 41
105.0698 2645227.3 356
107.049 404837.2 54
107.0854 2456236.2 330
109.0647 511837.2 68
109.1011 619508.4 83
111.0439 70951.7 9
111.0802 191729 25
115.0389 72586.9 9
115.054 539300.4 72
115.0755 49559.6 6
116.0618 247942.7 33
117.0697 841262.5 113
119.0854 3342058.4 449
121.0646 4586044.5 617
121.1011 827699.5 111
123.0802 730707.6 98
125.0595 240975.3 32
128.0619 1315390.5 177
129.0697 844148.4 113
130.0776 99622.7 13
131.0854 1600259 215
132.0569 696714.1 93
133.0646 539613.5 72
133.101 783142.8 105
135.0802 1704338.5 229
137.0592 82363.2 11
137.0958 197818.5 26
141.0697 860049.2 115
142.0776 569547.9 76
143.0854 2002187.5 269
144.057 471484.8 63
144.0931 44564 5
145.0647 1837257.6 247
145.101 878033.8 118
146.0724 396318.3 53
147.0802 7421702.8 999
149.0959 642494 86
151.075 339119.7 45
152.0615 68932.1 9
153.0695 259251.8 34
153.0908 157920.2 21
154.0773 170694.6 22
155.0853 913070.4 122
156.0567 59747.4 8
156.0931 91105.1 12
157.0642 57883 7
157.1009 449928 60
158.0724 1432140.7 192
159.0802 3434750.9 462
160.0879 79621.7 10
161.0958 1509187.5 203
163.0749 200869.7 27
165.0697 355701.1 47
166.0775 75142.2 10
167.0854 494479 66
167.1062 219543.5 29
168.0565 79571.9 10
168.0929 167047.6 22
169.0644 478348 64
169.1008 358134.4 48
170.0721 253178.4 34
171.0801 4098151.2 551
172.0881 396997.4 53
173.0958 1620319.4 218
175.075 75158.2 10
175.1115 158223.2 21
178.0775 684693.6 92
179.0852 1229698.6 165
180.0927 345570.5 46
181.0647 348431 46
181.1008 387141.2 52
182.0724 476405.4 64
183.0798 511104.2 68
183.1167 297951.6 40
184.0879 310005.2 41
185.0958 1552696.4 209
187.0752 487831.9 65
187.1112 315859.7 42
189.0694 279286.8 37
189.0904 56141.4 7
190.0769 193159.2 26
191.0854 446068.7 60
192.093 527206.7 70
193.1009 890633 119
194.0725 319722.8 43
194.1086 372145.8 50
195.0801 861248.8 115
195.1162 283520.9 38
196.0878 884680.9 119
197.0956 1733488.1 233
198.1034 335200.8 45
199.075 65632.5 8
199.1116 362065.1 48
202.077 98858.2 13
203.0848 477803.3 64
204.0931 707679.3 95
205.0647 89535.2 12
205.101 441818 59
206.0728 50723.5 6
206.1083 236201.5 31
207.0804 315987.7 42
207.1169 471875.2 63
208.0881 1062011.5 142
209.0958 1463368.8 196
209.132 218584.5 29
210.1037 672717.5 90
211.1114 999084.8 134
212.119 559642.1 75
213.1271 351830.2 47
215.0853 285001.9 38
215.106 230665.6 31
216.0929 296799.3 39
217.1011 337162.5 45
218.0725 75316.9 10
218.1082 102929.6 13
219.0805 384192.7 51
219.1164 546424.2 73
220.0879 423241.9 56
220.1241 73920.1 9
221.0958 1258059 169
221.1319 188717.3 25
222.1035 2215762.8 298
223.1114 1086314.1 146
224.0826 71817.5 9
224.1193 399333.7 53
225.0904 69612 9
225.1268 494839.6 66
227.0857 40721.1 5
227.1429 326261.6 43
228.0931 99902.3 13
229.1007 528229.5 71
230.1088 308963.7 41
231.0801 214871.7 28
231.1164 327288.2 44
232.088 209828.2 28
232.1236 50839.1 6
233.0957 710112.3 95
233.1318 232878.4 31
234.1034 782393.5 105
234.1396 95031.9 12
235.1113 1729728.1 232
235.1477 225425 30
236.1191 417962.4 56
236.1551 75643.2 10
237.1268 1117829.7 150
238.1348 81441.3 10
239.1065 65502.9 8
239.1425 265447.2 35
241.1003 85319.3 11
242.1085 56120.4 7
243.116 482099.2 64
244.0879 57048.1 7
244.1244 210106.5 28
245.0957 489866 65
245.1318 269286.1 36
246.1037 553678.3 74
247.1112 1339994.5 180
248.1192 1012805.9 136
249.1268 740658.9 99
249.1634 51581.5 6
250.1344 218623.8 29
251.1061 62661.6 8
251.1425 224629.3 30
252.1504 191383.1 25
253.1008 72819.5 9
253.1578 67056.6 9
256.0879 57481.5 7
257.1321 77633.6 10
258.1037 94950 12
258.1402 67765.3 9
259.1112 369509.4 49
259.1473 78662.1 10
260.1193 282024.9 37
261.1267 1240720.3 167
261.1637 74123.8 9
262.1348 834779.8 112
263.1426 1220116.6 164
264.1509 116328.5 15
265.1584 73055.4 9
267.1157 61544 8
271.1112 449846.1 60
272.1189 263624.1 35
273.1266 98831.3 13
274.0984 50692.5 6
274.1348 95708.2 12
275.1059 163352.5 21
275.1421 267759.7 36
276.1145 48026.1 6
276.1504 321216.7 43
277.1222 73753.8 9
277.1577 336368 45
278.1657 95859.5 12
279.1733 168196.7 22
285.1269 224140.4 30
286.1345 457196.2 61
289.1213 200390.2 26
289.1581 54001.8 7
290.1294 56041.7 7
291.1373 99487.7 13
301.1581 70298.8 9
304.1444 55348.7 7
//
