ACCESSION: MSBNK-Eawag-EQ324401
RECORD_TITLE: Betamethasone 21; LC-ESI-QFT; MS2; CE: 15; 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 15 (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$SPLASH: splash10-05p2-0249100000-3bc38dd5fea94e2cb467
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.0284 C2H5O2+ 1 61.0284 -0.42
67.0541 C5H7+ 1 67.0542 -1.74
79.0388 C2H7O3+ 1 79.039 -2.03
81.0698 C6H9+ 1 81.0699 -0.82
93.0699 C7H9+ 1 93.0699 -0.29
95.0491 C6H7O+ 1 95.0491 -0.54
95.0854 C7H11+ 1 95.0855 -1.44
97.0647 C6H9O+ 1 97.0648 -0.84
101.0232 C4H5O3+ 1 101.0233 -1.19
107.0855 C8H11+ 1 107.0855 -0.53
109.0647 C7H9O+ 1 109.0648 -0.93
109.1012 C8H13+ 1 109.1012 -0.06
111.0803 C7H11O+ 1 111.0804 -1.09
115.0753 C6H11O2+ 1 115.0754 -0.4
119.0338 C4H7O4+ 1 119.0339 -0.97
119.0854 C9H11+ 1 119.0855 -1.06
121.0646 C8H9O+ 1 121.0648 -1.5
121.101 C9H13+ 1 121.1012 -1.21
123.0803 C8H11O+ 1 123.0804 -0.91
123.1165 C9H15+ 1 123.1168 -2.74
125.0595 C7H9O2+ 1 125.0597 -1.41
125.0959 C8H13O+ 1 125.0961 -1.53
131.0851 C10H11+ 1 131.0855 -3.26
133.101 C10H13+ 1 133.1012 -1.18
135.0802 C9H11O+ 1 135.0804 -1.64
137.0595 C8H9O2+ 1 137.0597 -1.72
137.0958 C9H13O+ 1 137.0961 -1.98
139.0752 C8H11O2+ 1 139.0754 -1.05
145.1008 C11H13+ 1 145.1012 -2.46
147.0802 C10H11O+ 1 147.0804 -1.64
149.0959 C10H13O+ 1 149.0961 -1.35
151.075 C9H11O2+ 1 151.0754 -2.62
151.1116 C10H15O+ 1 151.1117 -1.07
153.0908 C9H13O2+ 1 153.091 -1.35
159.0801 C11H11O+ 1 159.0804 -2.4
161.0595 C10H9O2+ 1 161.0597 -1.03
161.0957 C11H13O+ 1 161.0961 -2.18
163.0751 C10H11O2+ 1 163.0754 -1.88
163.1114 C11H15O+ 1 163.1117 -1.91
167.1065 C10H15O2+ 1 167.1067 -0.81
169.0643 C12H9O+ 1 169.0648 -2.73
169.0859 C9H13O3+ 1 169.0859 0.06
171.0801 C12H11O+ 1 171.0804 -2
173.0958 C12H13O+ 1 173.0961 -1.74
175.1114 C12H15O+ 1 175.1117 -1.72
177.0907 C11H13O2+ 1 177.091 -1.62
179.1065 C11H15O2+ 1 179.1067 -0.82
183.0801 C13H11O+ 1 183.0804 -1.76
185.0958 C13H13O+ 1 185.0961 -1.36
187.0751 C12H11O2+ 1 187.0754 -1.53
187.1115 C13H15O+ 1 187.1117 -1.29
189.0905 C12H13O2+ 1 189.091 -2.62
191.1064 C12H15O2+ 1 191.1067 -1.18
193.1217 C12H17O2+ 1 193.1223 -3.29
195.1012 C11H15O3+ 1 195.1016 -2.05
197.0815 C10H13O4+ 2 197.0808 3.22
197.0955 C14H13O+ 1 197.0961 -3.15
199.1112 C14H15O+ 1 199.1117 -2.77
203.1063 C13H15O2+ 1 203.1067 -1.8
209.0957 C15H13O+ 1 209.0961 -1.87
209.1168 C12H17O3+ 1 209.1172 -1.82
211.0749 C14H11O2+ 1 211.0754 -2.21
211.096 C11H15O4+ 1 211.0965 -2.2
211.1114 C15H15O+ 1 211.1117 -1.57
213.0905 C14H13O2+ 1 213.091 -2.28
213.1273 C15H17O+ 1 213.1274 -0.66
215.1065 C14H15O2+ 1 215.1067 -0.73
219.1012 C13H15O3+ 1 219.1016 -1.6
221.0957 C16H13O+ 1 221.0961 -1.73
223.1114 C16H15O+ 1 223.1117 -1.44
225.1271 C16H17O+ 1 225.1274 -1.12
227.1063 C15H15O2+ 1 227.1067 -1.66
227.1426 C16H19O+ 1 227.143 -1.94
235.1112 C17H15O+ 1 235.1117 -2.39
237.1126 C13H17O4+ 2 237.1121 2.13
237.1268 C17H17O+ 1 237.1274 -2.41
239.1067 C16H15O2+ 2 239.1067 0.27
239.1428 C17H19O+ 1 239.143 -0.89
241.1219 C16H17O2+ 1 241.1223 -1.56
241.1579 C17H21O+ 1 241.1587 -3.2
249.127 C18H17O+ 1 249.1274 -1.73
251.1059 C17H15O2+ 1 251.1067 -3.13
251.1425 C18H19O+ 1 251.143 -2
253.1217 C17H17O2+ 1 253.1223 -2.43
253.1582 C18H21O+ 1 253.1587 -2.1
255.1374 C17H19O2+ 1 255.138 -2.3
257.1314 C20H17+ 1 257.1325 -4.19
261.1266 C19H17O+ 1 261.1274 -3.18
263.1426 C19H19O+ 1 263.143 -1.56
265.1217 C18H17O2+ 1 265.1223 -2.21
265.1583 C19H21O+ 1 265.1587 -1.59
267.1374 C18H19O2+ 1 267.138 -2.12
267.1736 C19H23O+ 1 267.1743 -2.93
269.1893 C19H25O+ 1 269.19 -2.68
273.1629 C21H21+ 1 273.1638 -3.17
275.1426 C20H19O+ 1 275.143 -1.75
276.1502 C20H20O+ 1 276.1509 -2.27
277.1222 C19H17O2+ 2 277.1223 -0.53
277.1583 C20H21O+ 1 277.1587 -1.52
278.1662 C20H22O+ 1 278.1665 -1.1
279.1739 C20H23O+ 1 279.1743 -1.51
281.1532 C19H21O2+ 1 281.1536 -1.41
281.1896 C20H25O+ 1 281.19 -1.43
286.1351 C21H18O+ 2 286.1352 -0.55
289.1581 C21H21O+ 1 289.1587 -2.01
291.1739 C21H23O+ 1 291.1743 -1.59
293.1527 C20H21O2+ 1 293.1536 -2.99
295.1326 C19H19O3+ 2 295.1329 -0.92
295.1689 C20H23O2+ 1 295.1693 -1.34
296.177 C20H24O2+ 2 296.1771 -0.24
297.1844 C20H25O2+ 1 297.1849 -1.6
301.1583 C22H21O+ 1 301.1587 -1.33
304.145 C21H20O2+ 1 304.1458 -2.54
307.1687 C21H23O2+ 1 307.1693 -1.97
309.1843 C21H25O2+ 1 309.1849 -1.8
311.1637 C20H23O3+ 1 311.1642 -1.35
313.1798 C20H25O3+ 2 313.1798 -0.07
319.1688 C22H23O2+ 2 319.1693 -1.37
321.1643 C22H22FO+ 1 321.1649 -1.96
325.1796 C21H25O3+ 2 325.1798 -0.71
327.1948 C21H27O3+ 1 327.1955 -2.08
337.1793 C22H25O3+ 1 337.1798 -1.66
339.1751 C22H24FO2+ 1 339.1755 -1.1
351.195 C23H27O3+ 2 351.1955 -1.46
353.1742 C22H25O4+ 2 353.1747 -1.57
355.19 C22H27O4+ 2 355.1904 -1.23
357.185 C22H26FO3+ 1 357.186 -2.8
361.1791 C24H25O3+ 1 361.1798 -1.86
369.205 C23H29O4+ 1 369.206 -2.89
373.2007 C22H29O5+ 2 373.201 -0.7
375.1958 C22H28FO4+ 1 375.1966 -2.14
379.19 C24H27O4+ 2 379.1904 -0.99
397.2006 C24H29O5+ 2 397.201 -1.01
399.1958 C24H28FO4+ 1 399.1966 -2.01
415.2111 C24H31O6+ 1 415.2115 -0.98
417.2072 C24H30FO5+ 1 417.2072 0.12
435.2175 C24H32FO6+ 1 435.2177 -0.56
PK$NUM_PEAK: 137
PK$PEAK: m/z int. rel.int.
61.0284 1126017.1 43
67.0541 48196.4 1
79.0388 71539.5 2
81.0698 55776.2 2
93.0699 79692.5 3
95.0491 198586.7 7
95.0854 304840.3 11
97.0647 51980.3 2
101.0232 1296300.8 50
107.0855 637619.1 24
109.0647 90014.1 3
109.1012 396024.9 15
111.0803 87771.4 3
115.0753 140474.6 5
119.0338 235065.3 9
119.0854 240431.5 9
121.0646 263090.4 10
121.101 183957.3 7
123.0803 225147 8
123.1165 64768 2
125.0595 44082.3 1
125.0959 91634.3 3
131.0851 59958.4 2
133.101 622554.2 24
135.0802 1168185.1 45
137.0595 60361.9 2
137.0958 736170.9 28
139.0752 78039.3 3
145.1008 73719.4 2
147.0802 3969991.1 155
149.0959 839387.2 32
151.075 293767.9 11
151.1116 496011.7 19
153.0908 603453.2 23
159.0801 953843.8 37
161.0595 84064.5 3
161.0957 1217680.1 47
163.0751 74494.9 2
163.1114 239043.3 9
167.1065 374627.7 14
169.0643 236187.3 9
169.0859 60632.3 2
171.0801 1422821.1 55
173.0958 1373876 53
175.1114 102965.5 4
177.0907 1018254.9 39
179.1065 79555.7 3
183.0801 203364.8 7
185.0958 2047473.7 79
187.0751 1076542.7 42
187.1115 452445.2 17
189.0905 186588 7
191.1064 70586.5 2
193.1217 92794.9 3
195.1012 818547.8 31
197.0815 60489.2 2
197.0955 562467.4 21
199.1112 443593.1 17
203.1063 393209.2 15
209.0957 312988.3 12
209.1168 703244.7 27
211.0749 88099.1 3
211.096 175815.7 6
211.1114 957661.5 37
213.0905 117925.4 4
213.1273 568618.1 22
215.1065 652984.3 25
219.1012 80978.5 3
221.0957 448158.3 17
223.1114 561069.9 21
225.1271 592785.6 23
227.1063 169409.2 6
227.1426 1716106.7 67
235.1112 630839.8 24
237.1126 232572.6 9
237.1268 3037408.2 118
239.1067 342477.5 13
239.1428 627419.7 24
241.1219 314905.7 12
241.1579 77901.4 3
249.127 290681.9 11
251.1059 77505.1 3
251.1425 769447.7 30
253.1217 654360.4 25
253.1582 611390.1 23
255.1374 560620.2 21
257.1314 43943.7 1
261.1266 575267.9 22
263.1426 1175366.8 45
265.1217 80317.2 3
265.1583 368452.1 14
267.1374 755298.8 29
267.1736 573048.8 22
269.1893 585705.5 22
273.1629 89863.6 3
275.1426 1362047 53
276.1502 59504.1 2
277.1222 248448.3 9
277.1583 3167208.9 123
278.1662 307752.5 12
279.1739 11124714.3 434
281.1532 340375.8 13
281.1896 1235293.6 48
286.1351 63200.2 2
289.1581 413746.3 16
291.1739 7865997.4 307
293.1527 372973.8 14
295.1326 354769.4 13
295.1689 1444806 56
296.177 50360.3 1
297.1844 1418251.4 55
301.1583 5291701.7 206
304.145 44099.2 1
307.1687 605452.9 23
309.1843 12069734.8 471
311.1637 91236.5 3
313.1798 86070.1 3
319.1688 15511811.8 605
321.1643 95476 3
325.1796 732121.7 28
327.1948 2603557.9 101
337.1793 14922329.4 582
339.1751 404706.3 15
351.195 700786.1 27
353.1742 1714046.8 66
355.19 12112790.2 473
357.185 472460.3 18
361.1791 408705.6 15
369.205 335019.7 13
373.2007 1201016.5 46
375.1958 190502.7 7
379.19 6031525.7 235
397.2006 25578176.2 999
399.1958 40341.8 1
415.2111 9906475.6 386
417.2072 374403.9 14
435.2175 2042292.7 79
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