ACCESSION: MSBNK-Eawag-EQ324201
RECORD_TITLE: Betamethasone; 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 3242
CH$NAME: Betamethasone
CH$NAME: (8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H29FO5
CH$EXACT_MASS: 392.19990
CH$SMILES: O=C(CO)[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
CH$IUPAC: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1
CH$LINK: CAS
378-44-9
CH$LINK: KEGG
C06848
CH$LINK: PUBCHEM
CID:9782
CH$LINK: INCHIKEY
UREBDLICKHMUKA-DVTGEIKXSA-N
CH$LINK: CHEMSPIDER
9399
CH$LINK: COMPTOX
DTXSID3022667
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 393.207
MS$FOCUSED_ION: PRECURSOR_M/Z 393.2072
MS$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$SPLASH: splash10-0ab9-0239000000-6da1b4bf9567b7486622
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0233 C2H5O3+ 1 77.0233 -0.91
91.0065 C2H2FNO2+ 1 91.0064 0.68
95.049 C6H7O+ 1 95.0491 -1.7
95.0853 C7H11+ 1 95.0855 -2.07
97.0647 C6H9O+ 1 97.0648 -0.94
107.0854 C8H11+ 1 107.0855 -1.09
109.0648 C7H9O+ 1 109.0648 0.26
109.1011 C8H13+ 1 109.1012 -1.07
111.0804 C7H11O+ 1 111.0804 -0.55
113.0596 C6H9O2+ 1 113.0597 -0.58
115.0753 C6H11O2+ 1 115.0754 -0.66
119.0854 C9H11+ 1 119.0855 -1.15
121.0646 C8H9O+ 1 121.0648 -1.91
121.1011 C9H13+ 1 121.1012 -0.88
123.0803 C8H11O+ 1 123.0804 -0.99
123.1166 C9H15+ 1 123.1168 -1.92
125.0598 C7H9O2+ 1 125.0597 0.83
125.096 C8H13O+ 1 125.0961 -0.41
131.0856 C10H11+ 1 131.0855 0.56
133.0645 C9H9O+ 1 133.0648 -2.49
133.101 C10H13+ 1 133.1012 -1.48
135.0802 C9H11O+ 1 135.0804 -1.49
137.0596 C8H9O2+ 1 137.0597 -0.92
137.0959 C9H13O+ 1 137.0961 -1.62
139.0754 C8H11O2+ 1 139.0754 0.39
145.0646 C10H9O+ 1 145.0648 -1.04
145.1008 C11H13+ 1 145.1012 -2.46
147.0803 C10H11O+ 1 147.0804 -0.89
149.096 C10H13O+ 1 149.0961 -0.35
151.0753 C9H11O2+ 1 151.0754 -0.5
151.1115 C10H15O+ 1 151.1117 -1.86
153.0908 C9H13O2+ 1 153.091 -1.15
155.0701 C8H11O3+ 1 155.0703 -1.1
159.0803 C11H11O+ 1 159.0804 -1.14
161.0959 C11H13O+ 1 161.0961 -1.06
163.0749 C10H11O2+ 1 163.0754 -2.92
165.0908 C10H13O2+ 1 165.091 -1.25
167.1065 C10H15O2+ 1 167.1067 -1.17
169.0646 C12H9O+ 1 169.0648 -1.31
169.0857 C9H13O3+ 1 169.0859 -1.13
171.0801 C12H11O+ 1 171.0804 -2.05
173.0958 C12H13O+ 1 173.0961 -1.57
175.1116 C12H15O+ 1 175.1117 -0.81
177.0907 C11H13O2+ 1 177.091 -1.5
179.1064 C11H15O2+ 1 179.1067 -1.32
183.0802 C13H11O+ 1 183.0804 -1.21
185.0959 C13H13O+ 1 185.0961 -1.14
187.0751 C12H11O2+ 1 187.0754 -1.21
187.1114 C13H15O+ 1 187.1117 -1.77
189.0909 C12H13O2+ 1 189.091 -0.77
191.1066 C12H15O2+ 1 191.1067 -0.4
193.0855 C11H13O3+ 1 193.0859 -2.08
195.1012 C11H15O3+ 1 195.1016 -1.7
197.0956 C14H13O+ 1 197.0961 -2.49
199.1112 C14H15O+ 1 199.1117 -2.92
201.0904 C13H13O2+ 1 201.091 -2.96
201.1269 C14H17O+ 1 201.1274 -2.34
203.1064 C13H15O2+ 1 203.1067 -1.41
209.0957 C15H13O+ 1 209.0961 -1.97
211.1115 C15H15O+ 1 211.1117 -1.33
213.0904 C14H13O2+ 1 213.091 -2.8
213.1113 C11H17O4+ 1 213.1121 -4.11
213.127 C15H17O+ 1 213.1274 -1.6
215.1064 C14H15O2+ 1 215.1067 -1.24
221.0957 C16H13O+ 1 221.0961 -1.68
223.1115 C16H15O+ 1 223.1117 -0.99
225.1271 C16H17O+ 1 225.1274 -1.12
227.106 C15H15O2+ 1 227.1067 -3.02
227.1427 C16H19O+ 1 227.143 -1.72
235.1116 C17H15O+ 1 235.1117 -0.47
237.1271 C17H17O+ 1 237.1274 -1.4
239.1063 C16H15O2+ 1 239.1067 -1.57
239.1427 C17H19O+ 1 239.143 -1.43
241.1219 C16H17O2+ 1 241.1223 -1.48
241.1581 C17H21O+ 1 241.1587 -2.62
249.0933 C14H14FO3+ 1 249.0921 4.58
249.1272 C18H17O+ 1 249.1274 -0.85
251.1428 C18H19O+ 1 251.143 -0.84
253.1219 C17H17O2+ 1 253.1223 -1.6
253.1584 C18H21O+ 1 253.1587 -1.27
255.1375 C17H19O2+ 1 255.138 -1.71
257.1329 C20H17+ 2 257.1325 1.76
261.1265 C19H17O+ 1 261.1274 -3.26
262.1347 C19H18O+ 1 262.1352 -1.97
263.1427 C19H19O+ 1 263.143 -1.26
265.1223 C18H17O2+ 2 265.1223 -0.06
265.1582 C19H21O+ 1 265.1587 -1.82
267.1377 C18H19O2+ 1 267.138 -0.85
267.1742 C19H23O+ 2 267.1743 -0.64
269.1899 C19H25O+ 2 269.19 -0.38
273.1264 C20H17O+ 1 273.1274 -3.56
275.1428 C20H19O+ 1 275.143 -0.91
277.1218 C19H17O2+ 1 277.1223 -1.75
277.1584 C20H21O+ 1 277.1587 -1.05
278.1663 C20H22O+ 2 278.1665 -0.78
279.174 C20H23O+ 1 279.1743 -1.19
281.1534 C19H21O2+ 2 281.1536 -0.84
281.1892 C20H25O+ 1 281.19 -2.85
283.1683 C19H23O2+ 1 283.1693 -3.2
289.1584 C21H21O+ 1 289.1587 -1.08
291.1741 C21H23O+ 2 291.1743 -1
293.153 C20H21O2+ 1 293.1536 -2.1
295.1333 C19H19O3+ 2 295.1329 1.59
295.1688 C20H23O2+ 1 295.1693 -1.55
296.1773 C20H24O2+ 2 296.1771 0.57
297.1658 C20H22FO+ 1 297.1649 2.83
297.1845 C20H25O2+ 1 297.1849 -1.54
301.1584 C22H21O+ 2 301.1587 -0.97
307.1689 C21H23O2+ 2 307.1693 -1.13
309.1845 C21H25O2+ 1 309.1849 -1.35
311.1637 C20H23O3+ 1 311.1642 -1.42
319.169 C22H23O2+ 2 319.1693 -0.77
325.1794 C21H25O3+ 2 325.1798 -1.26
327.1758 C21H24FO2+ 1 327.1755 0.9
327.1949 C21H27O3+ 1 327.1955 -1.75
337.1795 C22H25O3+ 2 337.1798 -1.01
339.1752 C22H24FO2+ 1 339.1755 -0.72
343.1903 C21H27O4+ 2 343.1904 -0.13
355.1901 C22H27O4+ 2 355.1904 -0.75
357.1854 C22H26FO3+ 1 357.186 -1.79
373.2007 C22H29O5+ 1 373.201 -0.64
375.1968 C22H28FO4+ 1 375.1966 0.39
393.2069 C22H30FO5+ 1 393.2072 -0.63
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
77.0233 61862.6 1
91.0065 202386.2 5
95.049 417473.3 10
95.0853 361967 9
97.0647 199193.8 5
107.0854 666569.3 17
109.0648 175721.4 4
109.1011 420859.6 10
111.0804 148035 3
113.0596 71893.9 1
115.0753 694170 17
119.0854 272806.6 7
121.0646 355926.5 9
121.1011 289959.6 7
123.0803 599536.8 15
123.1166 61294.8 1
125.0598 324053.1 8
125.096 199670.9 5
131.0856 195717.6 5
133.0645 66336.7 1
133.101 249967.4 6
135.0802 1048081.4 26
137.0596 82733.9 2
137.0959 638941 16
139.0754 53750.5 1
145.0646 46132.4 1
145.1008 50801.1 1
147.0803 3878503.7 99
149.096 837839.8 21
151.0753 185511.8 4
151.1115 228180.4 5
153.0908 1967285.3 50
155.0701 253784.6 6
159.0803 568591.5 14
161.0959 1201375.6 30
163.0749 150864.8 3
165.0908 285531.2 7
167.1065 779550.2 20
169.0646 157666.3 4
169.0857 393667.8 10
171.0801 1890991.9 48
173.0958 1691875.4 43
175.1116 156940.3 4
177.0907 1271919.3 32
179.1064 168823.3 4
183.0802 66183.4 1
185.0959 1647744.7 42
187.0751 874796.2 22
187.1114 473228.3 12
189.0909 152510.2 3
191.1066 86425.6 2
193.0855 55636.8 1
195.1012 829063.8 21
197.0956 709129.8 18
199.1112 849194.4 21
201.0904 93639.7 2
201.1269 87169.7 2
203.1064 551362.5 14
209.0957 152068.3 3
211.1115 1094438.2 28
213.0904 170252.6 4
213.1113 43375.3 1
213.127 770230.9 19
215.1064 2068606 53
221.0957 380436.4 9
223.1115 645268.1 16
225.1271 870655 22
227.106 83687.7 2
227.1427 239690.7 6
235.1116 837805.8 21
237.1271 3039488.1 78
239.1063 419258.8 10
239.1427 829842.2 21
241.1219 285712.5 7
241.1581 184153 4
249.0933 42699.7 1
249.1272 253586.5 6
251.1428 292044.8 7
253.1219 834791.6 21
253.1584 700136.8 17
255.1375 619642.9 15
257.1329 44419 1
261.1265 386747 9
262.1347 43079.5 1
263.1427 966800.8 24
265.1223 92590.5 2
265.1582 339095.7 8
267.1377 812502.3 20
267.1742 385958.1 9
269.1899 391133.8 10
273.1264 65498.9 1
275.1428 1358801.7 34
277.1218 176670.5 4
277.1584 2811827.7 72
278.1663 432949 11
279.174 11160427.3 286
281.1534 259065 6
281.1892 510143 13
283.1683 64505.3 1
289.1584 1077772.9 27
291.1741 4130221.2 106
293.153 466591.2 11
295.1333 496449.8 12
295.1688 2679073.6 68
296.1773 64630.9 1
297.1658 150206.8 3
297.1845 1829171.7 47
301.1584 2117147.4 54
307.1689 2415305.3 62
309.1845 5741174.7 147
311.1637 4159521.2 106
319.169 8486017 218
325.1794 2543951.4 65
327.1758 130995.3 3
327.1949 1743101.4 44
337.1795 14822732 380
339.1752 233319.4 5
343.1903 292505.6 7
355.1901 38874069 999
357.1854 270130.3 6
373.2007 34044218.5 874
375.1968 315207.1 8
393.2069 5334094.7 137
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