ACCESSION: MSBNK-Eawag-EQ324402
RECORD_TITLE: Betamethasone 21; LC-ESI-QFT; MS2; CE: 30; 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 30 (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$SPLASH: splash10-00vv-0792000000-1cbe4eab595f1e16456a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0492 C3H7O+ 1 59.0491 0.49
61.0284 C2H5O2+ 1 61.0284 -0.42
67.0543 C5H7+ 1 67.0542 1.54
69.0335 C4H5O+ 1 69.0335 -0.45
69.0699 C5H9+ 1 69.0699 -0.1
75.0441 C3H7O2+ 1 75.0441 0.45
79.0541 C6H7+ 1 79.0542 -1.73
81.0698 C6H9+ 1 81.0699 -0.82
83.0856 C6H11+ 1 83.0855 0.76
85.0648 C5H9O+ 1 85.0648 -0.13
91.0541 C7H7+ 1 91.0542 -1.83
93.0698 C7H9+ 1 93.0699 -1.25
95.0491 C6H7O+ 1 95.0491 -0.75
95.0854 C7H11+ 1 95.0855 -1.12
97.0646 C6H9O+ 1 97.0648 -1.87
101.0232 C4H5O3+ 1 101.0233 -0.8
105.0698 C8H9+ 1 105.0699 -0.63
107.0854 C8H11+ 1 107.0855 -0.72
109.0648 C7H9O+ 1 109.0648 0.26
109.101 C8H13+ 1 109.1012 -1.25
111.0439 C6H7O2+ 1 111.0441 -1.58
111.0804 C7H11O+ 1 111.0804 -0.73
113.0597 C6H9O2+ 1 113.0597 0.39
115.0751 C6H11O2+ 1 115.0754 -2.22
117.0546 C5H9O3+ 1 117.0546 0
119.0854 C9H11+ 1 119.0855 -0.81
121.0647 C8H9O+ 1 121.0648 -0.92
121.1011 C9H13+ 1 121.1012 -0.96
123.0801 C8H11O+ 1 123.0804 -2.53
123.1166 C9H15+ 1 123.1168 -1.6
125.0597 C7H9O2+ 1 125.0597 0.11
125.096 C8H13O+ 1 125.0961 -0.81
127.0755 C7H11O2+ 1 127.0754 1.13
128.0615 C10H8+ 1 128.0621 -4.07
131.0854 C10H11+ 1 131.0855 -0.74
133.0647 C9H9O+ 1 133.0648 -1.06
133.1011 C10H13+ 1 133.1012 -0.88
135.0802 C9H11O+ 1 135.0804 -1.64
137.0595 C8H9O2+ 1 137.0597 -1.28
137.0959 C9H13O+ 1 137.0961 -1.62
139.0752 C8H11O2+ 1 139.0754 -1.19
139.1115 C9H15O+ 1 139.1117 -1.52
143.0855 C11H11+ 1 143.0855 -0.19
145.0646 C10H9O+ 1 145.0648 -1.39
145.101 C11H13+ 1 145.1012 -1.29
147.0803 C10H11O+ 1 147.0804 -1.23
149.0959 C10H13O+ 1 149.0961 -0.95
151.0753 C9H11O2+ 1 151.0754 -0.5
151.1116 C10H15O+ 1 151.1117 -0.74
153.0908 C9H13O2+ 1 153.091 -1.22
155.0697 C8H11O3+ 1 155.0703 -3.49
155.0853 C12H11+ 1 155.0855 -1.59
157.0646 C11H9O+ 1 157.0648 -0.96
157.101 C12H13+ 1 157.1012 -1.19
159.0802 C11H11O+ 1 159.0804 -1.64
161.0958 C11H13O+ 1 161.0961 -1.62
163.0751 C10H11O2+ 1 163.0754 -1.69
163.1115 C11H15O+ 1 163.1117 -1.66
165.091 C10H13O2+ 1 165.091 -0.16
167.1063 C10H15O2+ 1 167.1067 -1.83
169.0645 C12H9O+ 1 169.0648 -1.72
169.0855 C9H13O3+ 1 169.0859 -2.72
169.1006 C13H13+ 1 169.1012 -3.65
171.0801 C12H11O+ 1 171.0804 -1.94
172.0879 C12H12O+ 1 172.0883 -1.95
173.0959 C12H13O+ 1 173.0961 -1.39
175.075 C11H11O2+ 1 175.0754 -2.26
175.1115 C12H15O+ 1 175.1117 -1.44
177.0906 C11H13O2+ 1 177.091 -2.18
179.0852 C14H11+ 1 179.0855 -1.82
179.1067 C11H15O2+ 1 179.1067 0.13
183.0804 C13H11O+ 1 183.0804 -0.23
183.1169 C14H15+ 1 183.1168 0.45
185.0959 C13H13O+ 1 185.0961 -1.2
187.075 C12H11O2+ 1 187.0754 -1.8
187.1115 C13H15O+ 1 187.1117 -1.08
189.0907 C12H13O2+ 1 189.091 -1.51
191.1062 C12H15O2+ 1 191.1067 -2.39
193.0859 C11H13O3+ 1 193.0859 0.05
195.08 C14H11O+ 1 195.0804 -2.31
195.1011 C11H15O3+ 1 195.1016 -2.16
195.1163 C15H15+ 1 195.1168 -2.7
196.0879 C14H12O+ 1 196.0883 -1.97
197.0957 C14H13O+ 1 197.0961 -1.78
198.1037 C14H14O+ 1 198.1039 -1.04
199.0748 C13H11O2+ 1 199.0754 -2.99
199.1112 C14H15O+ 1 199.1117 -2.62
201.0907 C13H13O2+ 1 201.091 -1.67
201.127 C14H17O+ 1 201.1274 -1.75
203.1063 C13H15O2+ 1 203.1067 -1.85
207.1171 C16H15+ 2 207.1168 1.08
209.0958 C15H13O+ 1 209.0961 -1.3
209.1169 C12H17O3+ 1 209.1172 -1.49
209.1321 C16H17+ 1 209.1325 -1.66
210.1034 C15H14O+ 1 210.1039 -2.36
211.1114 C15H15O+ 1 211.1117 -1.57
212.1194 C15H16O+ 1 212.1196 -0.93
213.0907 C14H13O2+ 1 213.091 -1.58
213.127 C15H17O+ 1 213.1274 -1.65
215.1064 C14H15O2+ 1 215.1067 -1.05
219.1168 C17H15+ 1 219.1168 -0.08
221.0958 C16H13O+ 1 221.0961 -1.45
221.1319 C17H17+ 1 221.1325 -2.7
222.1038 C16H14O+ 1 222.1039 -0.66
223.1114 C16H15O+ 1 223.1117 -1.35
224.119 C16H16O+ 1 224.1196 -2.44
225.0909 C15H13O2+ 1 225.091 -0.6
225.127 C16H17O+ 1 225.1274 -1.61
227.1064 C15H15O2+ 1 227.1067 -0.95
227.1426 C16H19O+ 1 227.143 -2.08
229.1221 C15H17O2+ 1 229.1223 -1.07
231.117 C18H15+ 2 231.1168 0.53
233.096 C17H13O+ 1 233.0961 -0.44
233.1322 C18H17+ 1 233.1325 -1.32
234.1036 C17H14O+ 1 234.1039 -1.44
235.1113 C17H15O+ 1 235.1117 -1.79
236.1194 C17H16O+ 1 236.1196 -0.71
237.1269 C17H17O+ 1 237.1274 -1.9
238.135 C17H18O+ 1 238.1352 -0.74
239.1062 C16H15O2+ 1 239.1067 -1.91
239.1426 C17H19O+ 1 239.143 -1.8
241.1218 C16H17O2+ 1 241.1223 -2.06
245.1321 C19H17+ 1 245.1325 -1.54
246.1031 C18H14O+ 1 246.1039 -3.36
247.1114 C18H15O+ 1 247.1117 -1.22
247.1473 C19H19+ 1 247.1481 -3.55
248.1187 C18H16O+ 1 248.1196 -3.37
249.127 C18H17O+ 1 249.1274 -1.69
249.1633 C19H21+ 1 249.1638 -1.91
250.1351 C18H18O+ 2 250.1352 -0.43
251.1062 C17H15O2+ 1 251.1067 -1.7
251.1426 C18H19O+ 1 251.143 -1.76
252.1501 C18H20O+ 1 252.1509 -2.92
253.1218 C17H17O2+ 1 253.1223 -2
253.1582 C18H21O+ 1 253.1587 -1.86
255.1375 C17H19O2+ 1 255.138 -1.83
257.1324 C20H17+ 2 257.1325 -0.18
259.1112 C19H15O+ 1 259.1117 -2.05
259.148 C20H19+ 1 259.1481 -0.64
260.1187 C19H16O+ 1 260.1196 -3.41
261.1268 C19H17O+ 1 261.1274 -2.11
262.1349 C19H18O+ 1 262.1352 -1.09
263.106 C18H15O2+ 1 263.1067 -2.49
263.1426 C19H19O+ 1 263.143 -1.68
264.1141 C18H16O2+ 1 264.1145 -1.59
264.1504 C19H20O+ 1 264.1509 -1.8
265.1215 C18H17O2+ 1 265.1223 -3.12
265.158 C19H21O+ 1 265.1587 -2.5
267.1375 C18H19O2+ 1 267.138 -1.52
267.1738 C19H23O+ 1 267.1743 -1.95
272.1189 C20H16O+ 1 272.1196 -2.63
273.1271 C20H17O+ 1 273.1274 -0.99
273.1635 C21H21+ 1 273.1638 -1.16
275.1424 C20H19O+ 1 275.143 -2.26
276.1139 C19H16O2+ 1 276.1145 -2.1
276.1505 C20H20O+ 1 276.1509 -1.18
277.1228 C19H17O2+ 2 277.1223 1.67
277.1583 C20H21O+ 1 277.1587 -1.52
278.1661 C20H22O+ 1 278.1665 -1.53
279.1391 C16H20FO3+ 2 279.1391 0.11
279.1739 C20H23O+ 1 279.1743 -1.55
281.1175 C18H17O3+ 2 281.1172 0.92
281.1538 C19H21O2+ 2 281.1536 0.51
281.1895 C20H25O+ 1 281.19 -1.61
283.1471 C22H19+ 1 283.1481 -3.7
286.1348 C21H18O+ 1 286.1352 -1.46
289.1219 C20H17O2+ 1 289.1223 -1.27
289.1583 C21H21O+ 1 289.1587 -1.39
290.1292 C20H18O2+ 1 290.1301 -3.21
291.1739 C21H23O+ 1 291.1743 -1.69
293.1529 C20H21O2+ 1 293.1536 -2.38
294.1603 C20H22O2+ 1 294.1614 -3.98
295.1328 C19H19O3+ 2 295.1329 -0.38
295.1689 C20H23O2+ 2 295.1693 -1.07
296.1773 C20H24O2+ 2 296.1771 0.74
297.1846 C20H25O2+ 1 297.1849 -1.2
301.1583 C22H21O+ 1 301.1587 -1.37
304.1457 C21H20O2+ 2 304.1458 -0.17
306.1609 C21H22O2+ 1 306.1614 -1.87
307.1688 C21H23O2+ 1 307.1693 -1.55
309.1844 C21H25O2+ 1 309.1849 -1.74
311.1639 C20H23O3+ 2 311.1642 -0.94
313.1793 C20H25O3+ 1 313.1798 -1.7
319.1689 C22H23O2+ 2 319.1693 -1.21
325.1794 C21H25O3+ 2 325.1798 -1.39
327.1947 C21H27O3+ 1 327.1955 -2.3
337.1794 C22H25O3+ 2 337.1798 -1.34
351.1956 C23H27O3+ 2 351.1955 0.25
353.1739 C22H25O4+ 1 353.1747 -2.51
355.19 C22H27O4+ 2 355.1904 -1.2
357.1859 C22H26FO3+ 1 357.186 -0.42
361.1795 C24H25O3+ 2 361.1798 -0.89
379.1896 C24H27O4+ 1 379.1904 -2.02
397.2006 C24H29O5+ 2 397.201 -0.93
PK$NUM_PEAK: 194
PK$PEAK: m/z int. rel.int.
59.0492 41954.4 4
61.0284 1726538.9 184
67.0543 172710.5 18
69.0335 234498.3 25
69.0699 271877.3 28
75.0441 57067.3 6
79.0541 46911.7 5
81.0698 233328.3 24
83.0856 43479.3 4
85.0648 77397.6 8
91.0541 101760.5 10
93.0698 519239.8 55
95.0491 264755.5 28
95.0854 798908.2 85
97.0646 301775.7 32
101.0232 2156035.8 229
105.0698 323321.5 34
107.0854 1861436 198
109.0648 431816.9 46
109.101 1151071 122
111.0439 52919.6 5
111.0804 416770.8 44
113.0597 93420.9 9
115.0751 354731.1 37
117.0546 186547.4 19
119.0854 1162303.7 123
121.0647 1850829.1 197
121.1011 937829.2 100
123.0801 758965.3 80
123.1166 235002.8 25
125.0597 275536.2 29
125.096 222980 23
127.0755 54189.3 5
128.0615 67609.8 7
131.0854 693640.2 73
133.0647 379469.2 40
133.1011 1101482.6 117
135.0802 2918443.1 311
137.0595 105268 11
137.0959 1036825.8 110
139.0752 250161.5 26
139.1115 47569.1 5
143.0855 342715.1 36
145.0646 549173.1 58
145.101 440070.5 46
147.0803 9366926.9 999
149.0959 1922477.7 205
151.0753 680645.2 72
151.1116 281078 29
153.0908 1933168.5 206
155.0697 47218.8 5
155.0853 92444.2 9
157.0646 63171.9 6
157.101 242783.4 25
159.0802 3065951.1 326
161.0958 2427877.5 258
163.0751 321467.6 34
163.1115 290971.9 31
165.091 220290.7 23
167.1063 1171456.6 124
169.0645 356222.4 37
169.0855 47037.5 5
169.1006 75482.7 8
171.0801 4611583.2 491
172.0879 62961.6 6
173.0959 3407225.7 363
175.075 261249.3 27
175.1115 279795.6 29
177.0906 1160197.1 123
179.0852 81317 8
179.1067 90733.7 9
183.0804 278635.7 29
183.1169 92990.7 9
185.0959 3231181.9 344
187.075 1852791.5 197
187.1115 1025555 109
189.0907 432523.8 46
191.1062 61737.6 6
193.0859 76294.8 8
195.08 202275.3 21
195.1011 477569.8 50
195.1163 47797.8 5
196.0879 82771 8
197.0957 1765232.7 188
198.1037 59704.2 6
199.0748 236804.5 25
199.1112 1002639.5 106
201.0907 287684.7 30
201.127 231114.7 24
203.1063 359613.9 38
207.1171 78852.5 8
209.0958 1087975.7 116
209.1169 85389.2 9
209.1321 210715.4 22
210.1034 174441.1 18
211.1114 2788048.8 297
212.1194 373809.4 39
213.0907 173474.3 18
213.127 1440816.3 153
215.1064 1084063.1 115
219.1168 289750.9 30
221.0958 988132 105
221.1319 100354.4 10
222.1038 507681.3 54
223.1114 1848561.2 197
224.119 190866.8 20
225.0909 232032.5 24
225.127 1660146 177
227.1064 187110.9 19
227.1426 2686960.1 286
229.1221 53864.9 5
231.117 83386.5 8
233.096 167654.5 17
233.1322 77799.8 8
234.1036 184252.9 19
235.1113 2498473.5 266
236.1194 91864.7 9
237.1269 5792758.8 617
238.135 63014.4 6
239.1062 734228.4 78
239.1426 2079918.6 221
241.1218 510458.5 54
245.1321 71014.1 7
246.1031 90746.7 9
247.1114 197341 21
247.1473 178833.4 19
248.1187 333996.2 35
249.127 1822369.9 194
249.1633 243545.4 25
250.1351 46171.4 4
251.1062 285413.3 30
251.1426 1452643.3 154
252.1501 77069.6 8
253.1218 913611.5 97
253.1582 1937406.1 206
255.1375 681871.9 72
257.1324 193404.1 20
259.1112 315251.1 33
259.148 267694.4 28
260.1187 216201.4 23
261.1268 994861.8 106
262.1349 581258.5 61
263.106 350982.5 37
263.1426 2656264.8 283
264.1141 63811.4 6
264.1504 84573.5 9
265.1215 168011.6 17
265.158 710169.9 75
267.1375 914673.5 97
267.1738 672383.3 71
272.1189 362957.4 38
273.1271 304974.4 32
273.1635 537010.1 57
275.1424 1846072.4 196
276.1139 54604.2 5
276.1505 989245.5 105
277.1228 494662.1 52
277.1583 4670800.8 498
278.1661 1351253 144
279.1391 425886.2 45
279.1739 6804778.1 725
281.1175 63324.5 6
281.1538 347060.6 37
281.1895 746965 79
283.1471 70617.5 7
286.1348 792552.5 84
289.1219 49910.6 5
289.1583 826651 88
290.1292 205457.6 21
291.1739 8789737.2 937
293.1529 728159.3 77
294.1603 102888 10
295.1328 262109.3 27
295.1689 1788416.2 190
296.1773 54714.8 5
297.1846 393077.5 41
301.1583 4668761.5 497
304.1457 412218.9 43
306.1609 274965.1 29
307.1688 774812.2 82
309.1844 2961643.5 315
311.1639 970175.4 103
313.1793 89719.9 9
319.1689 6588451.9 702
325.1794 395623.8 42
327.1947 432898.4 46
337.1794 4292512.1 457
351.1956 88704.7 9
353.1739 307008.4 32
355.19 1112298.1 118
357.1859 162604.7 17
361.1795 180808.8 19
379.1896 594248.5 63
397.2006 999231.5 106
//
