ACCESSION: MSBNK-Eawag-EQ324205
RECORD_TITLE: Betamethasone; LC-ESI-QFT; MS2; CE: 75; 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 75 (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$SPLASH: splash10-05i4-2930000000-bc11f96b96bcca3051a8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0335 C3H5O+ 1 57.0335 0.15
59.0492 C3H7O+ 1 59.0491 0.66
65.0386 C5H5+ 1 65.0386 0.36
67.0542 C5H7+ 1 67.0542 -0.4
69.0334 C4H5O+ 1 69.0335 -0.74
69.0699 C5H9+ 1 69.0699 -0.24
71.0127 C3H3O2+ 1 71.0128 -0.08
71.0491 C4H7O+ 1 71.0491 -1.14
77.0386 C6H5+ 1 77.0386 0.04
79.0542 C6H7+ 1 79.0542 -0.46
81.0335 C5H5O+ 1 81.0335 -0.39
81.0699 C6H9+ 1 81.0699 -0.33
83.0491 C5H7O+ 1 83.0491 -0.86
83.0854 C6H11+ 1 83.0855 -1.04
91.0542 C7H7+ 1 91.0542 -0.84
93.0698 C7H9+ 1 93.0699 -0.93
95.0491 C6H7O+ 1 95.0491 -0.64
95.0854 C7H11+ 1 95.0855 -0.81
97.0648 C6H9O+ 1 97.0648 -0.32
103.0542 C8H7+ 1 103.0542 -0.16
104.062 C8H8+ 1 104.0621 -0.4
105.0447 C6H5N2+ 1 105.0447 0.24
105.0698 C8H9+ 1 105.0699 -0.54
106.0778 C8H10+ 1 106.0777 1.4
107.0491 C7H7O+ 1 107.0491 -0.01
107.0855 C8H11+ 1 107.0855 -0.53
108.057 C7H8O+ 1 108.057 0.13
109.0648 C7H9O+ 1 109.0648 -0.01
109.1011 C8H13+ 1 109.1012 -0.98
111.0804 C7H11O+ 1 111.0804 -0.55
115.0542 C9H7+ 1 115.0542 -0.49
116.0619 C9H8+ 1 116.0621 -1.05
117.0698 C9H9+ 1 117.0699 -0.66
118.0776 C9H10+ 1 118.0777 -1.2
119.0855 C9H11+ 1 119.0855 -0.48
121.0647 C8H9O+ 1 121.0648 -0.51
121.101 C9H13+ 1 121.1012 -1.71
123.0804 C8H11O+ 1 123.0804 -0.34
125.0596 C7H9O2+ 1 125.0597 -1.09
125.0962 C8H13O+ 1 125.0961 0.87
127.0539 C10H7+ 1 127.0542 -2.41
128.062 C10H8+ 1 128.0621 -0.56
129.0698 C10H9+ 1 129.0699 -0.83
130.0777 C10H10+ 1 130.0777 -0.01
131.0492 C9H7O+ 1 131.0491 0.22
131.0855 C10H11+ 1 131.0855 -0.59
132.0569 C9H8O+ 1 132.057 -0.65
133.0645 C9H9O+ 1 133.0648 -2.19
133.1011 C10H13+ 1 133.1012 -0.73
135.0803 C9H11O+ 1 135.0804 -1.05
137.0959 C9H13O+ 1 137.0961 -1.69
141.0696 C11H9+ 1 141.0699 -1.75
142.0776 C11H10+ 1 142.0777 -0.5
143.0855 C11H11+ 1 143.0855 -0.12
144.057 C10H8O+ 1 144.057 0.03
144.0931 C11H12+ 1 144.0934 -1.61
145.0647 C10H9O+ 1 145.0648 -0.42
145.1011 C11H13+ 1 145.1012 -0.18
146.0726 C10H10O+ 1 146.0726 -0.25
147.0803 C10H11O+ 1 147.0804 -0.83
149.0959 C10H13O+ 1 149.0961 -1.55
151.0756 C9H11O2+ 1 151.0754 1.55
152.0618 C12H8+ 1 152.0621 -1.39
153.0697 C12H9+ 1 153.0699 -1.02
154.0774 C12H10+ 1 154.0777 -1.83
155.06 C10H7N2+ 1 155.0604 -2.55
155.0855 C12H11+ 1 155.0855 -0.5
156.0569 C11H8O+ 1 156.057 -0.17
156.0932 C12H12+ 1 156.0934 -1.23
157.0648 C11H9O+ 1 157.0648 0.06
157.1012 C12H13+ 1 157.1012 -0.11
158.0725 C11H10O+ 1 158.0726 -0.86
159.0803 C11H11O+ 1 159.0804 -0.95
160.0878 C11H12O+ 1 160.0883 -3.04
161.0959 C11H13O+ 1 161.0961 -1.5
163.0756 C10H11O2+ 1 163.0754 1.74
165.0697 C13H9+ 1 165.0699 -1.01
166.0775 C13H10+ 1 166.0777 -1.21
167.0853 C13H11+ 1 167.0855 -1.3
168.0569 C12H8O+ 1 168.057 -0.63
168.0932 C13H12+ 1 168.0934 -1.02
169.0646 C12H9O+ 1 169.0648 -1.19
169.101 C13H13+ 1 169.1012 -1.34
170.0724 C12H10O+ 1 170.0726 -1.39
171.0802 C12H11O+ 1 171.0804 -1.53
172.0879 C12H12O+ 1 172.0883 -2.07
173.096 C12H13O+ 1 173.0961 -0.64
175.1124 C12H15O+ 2 175.1117 3.99
177.0696 C14H9+ 1 177.0699 -1.39
178.0775 C14H10+ 1 178.0777 -1.02
179.0853 C14H11+ 1 179.0855 -1.27
180.0931 C14H12+ 1 180.0934 -1.4
181.0647 C13H9O+ 1 181.0648 -0.67
181.1009 C14H13+ 1 181.1012 -1.53
182.0725 C13H10O+ 1 182.0726 -0.75
182.109 C14H14+ 1 182.109 0.1
183.0805 C13H11O+ 1 183.0804 0.27
183.1168 C14H15+ 1 183.1168 -0.15
184.0883 C13H12O+ 1 184.0883 0.45
185.0959 C13H13O+ 1 185.0961 -0.87
187.0754 C12H11O2+ 1 187.0754 0.24
187.1121 C13H15O+ 2 187.1117 1.65
189.0697 C15H9+ 1 189.0699 -0.67
190.0775 C15H10+ 1 190.0777 -0.9
191.0854 C15H11+ 1 191.0855 -0.51
192.0932 C15H12+ 1 192.0934 -0.79
193.1009 C15H13+ 1 193.1012 -1.54
194.0722 C14H10O+ 1 194.0726 -2.15
194.1086 C15H14+ 1 194.109 -2.22
195.08 C14H11O+ 1 195.0804 -2.11
195.1165 C15H15+ 1 195.1168 -1.88
196.088 C14H12O+ 1 196.0883 -1.56
197.0958 C14H13O+ 1 197.0961 -1.68
198.1037 C14H14O+ 1 198.1039 -1.14
199.1118 C14H15O+ 1 199.1117 0.24
202.0772 C16H10+ 1 202.0777 -2.53
203.0851 C16H11+ 1 203.0855 -2.25
204.0933 C16H12+ 1 204.0934 -0.06
205.0646 C15H9O+ 1 205.0648 -0.74
205.101 C16H13+ 1 205.1012 -0.86
206.0726 C15H10O+ 1 206.0726 0.02
206.1088 C16H14+ 1 206.109 -0.98
207.0803 C15H11O+ 1 207.0804 -0.88
207.1169 C16H15+ 1 207.1168 0.16
208.088 C15H12O+ 1 208.0883 -1.18
209.0959 C15H13O+ 1 209.0961 -0.72
210.1036 C15H14O+ 1 210.1039 -1.36
211.1116 C15H15O+ 1 211.1117 -0.62
212.12 C15H16O+ 2 212.1196 1.9
215.0852 C17H11+ 1 215.0855 -1.33
215.1065 C14H15O2+ 1 215.1067 -0.73
216.0933 C17H12+ 1 216.0934 -0.38
217.1012 C17H13+ 1 217.1012 0.2
218.0725 C16H10O+ 1 218.0726 -0.63
218.1089 C17H14+ 1 218.109 -0.28
219.0804 C16H11O+ 1 219.0804 -0.33
219.1166 C17H15+ 1 219.1168 -0.9
220.0881 C16H12O+ 1 220.0883 -0.67
220.1247 C17H16+ 2 220.1247 0.35
221.0958 C16H13O+ 1 221.0961 -1.14
221.1324 C17H17+ 1 221.1325 -0.35
222.1036 C16H14O+ 1 222.1039 -1.33
223.1116 C16H15O+ 1 223.1117 -0.77
224.119 C16H16O+ 1 224.1196 -2.48
225.0908 C15H13O2+ 1 225.091 -0.69
225.1276 C16H17O+ 2 225.1274 0.84
227.0859 C18H11+ 2 227.0855 1.69
228.0929 C18H12+ 1 228.0934 -1.85
229.101 C18H13+ 1 229.1012 -0.99
230.1088 C18H14+ 1 230.109 -1.05
231.0805 C17H11O+ 2 231.0804 0.08
231.1168 C18H15+ 1 231.1168 -0.2
232.0881 C17H12O+ 1 232.0883 -0.54
232.125 C18H16+ 2 232.1247 1.71
233.0959 C17H13O+ 1 233.0961 -0.95
234.1038 C17H14O+ 1 234.1039 -0.58
235.1114 C17H15O+ 1 235.1117 -1.62
235.1479 C18H19+ 1 235.1481 -0.97
236.1195 C17H16O+ 1 236.1196 -0.41
237.1269 C17H17O+ 1 237.1274 -2.03
239.086 C19H11+ 2 239.0855 2.06
239.1425 C17H19O+ 1 239.143 -2.06
241.1007 C19H13+ 1 241.1012 -1.85
242.109 C19H14+ 2 242.109 0.07
243.1165 C19H15+ 1 243.1168 -1.43
244.0883 C18H12O+ 2 244.0883 0.34
244.1246 C19H16+ 1 244.1247 -0.34
245.096 C18H13O+ 2 245.0961 -0.17
245.1321 C19H17+ 1 245.1325 -1.5
246.1037 C18H14O+ 1 246.1039 -0.96
247.1114 C18H15O+ 1 247.1117 -1.3
248.1192 C18H16O+ 1 248.1196 -1.6
249.0917 C14H14FO3+ 2 249.0921 -1.72
249.127 C18H17O+ 1 249.1274 -1.69
251.143 C18H19O+ 2 251.143 -0.21
256.0879 C19H12O+ 1 256.0883 -1.43
257.096 C19H13O+ 2 257.0961 -0.47
257.1323 C20H17+ 1 257.1325 -0.65
258.1038 C19H14O+ 2 258.1039 -0.37
259.1119 C19H15O+ 2 259.1117 0.69
260.1196 C19H16O+ 2 260.1196 0.09
261.0908 C18H13O2+ 1 261.091 -0.71
261.1274 C19H17O+ 2 261.1274 0.15
262.1353 C19H18O+ 2 262.1352 0.32
263.1066 C18H15O2+ 2 263.1067 -0.25
263.1425 C19H19O+ 1 263.143 -1.91
270.104 C20H14O+ 2 270.1039 0.27
271.1117 C20H15O+ 2 271.1117 -0.3
277.1225 C19H17O2+ 2 277.1223 0.55
291.1379 C17H20FO3+ 2 291.1391 -4.08
PK$NUM_PEAK: 190
PK$PEAK: m/z int. rel.int.
57.0335 45558.8 5
59.0492 81568.6 10
65.0386 611952 75
67.0542 2313192.9 283
69.0334 601769.3 73
69.0699 397912.1 48
71.0127 80690.2 9
71.0491 163957.8 20
77.0386 192204.5 23
79.0542 2568194.7 315
81.0335 210156.3 25
81.0699 992027.9 121
83.0491 214427.1 26
83.0854 42424.8 5
91.0542 8139252 999
93.0698 2401892.6 294
95.0491 2284090.9 280
95.0854 1560950.5 191
97.0648 214817.8 26
103.0542 957634 117
104.062 203041 24
105.0447 337300.8 41
105.0698 4645055.2 570
106.0778 67105.7 8
107.0491 1033962.9 126
107.0855 1954205.6 239
108.057 154732.6 18
109.0648 913375.7 112
109.1011 635292.9 77
111.0804 82473.9 10
115.0542 2194272.7 269
116.0619 809537.1 99
117.0698 1816418.5 222
118.0776 39853.6 4
119.0855 4438265.5 544
121.0647 6614133.2 811
121.101 525968.2 64
123.0804 627517.5 77
125.0596 232754.1 28
125.0962 43131 5
127.0539 72740.3 8
128.062 4577096.2 561
129.0698 1865475.2 228
130.0777 652282 80
131.0492 547271.4 67
131.0855 1819076.8 223
132.0569 1701633.1 208
133.0645 437945.1 53
133.1011 555050.7 68
135.0803 1176257.9 144
137.0959 73294.1 8
141.0696 1962760.3 240
142.0776 1173326.9 144
143.0855 2251113.4 276
144.057 1173594.5 144
144.0931 84744.7 10
145.0647 2795435.5 343
145.1011 763302.2 93
146.0726 756404 92
147.0803 5341103.3 655
149.0959 177204.5 21
151.0756 65669.5 8
152.0618 455654.4 55
153.0697 602939.9 74
154.0774 404274.8 49
155.06 266225.9 32
155.0855 1223217.8 150
156.0569 417610.9 51
156.0932 365085.1 44
157.0648 424165 52
157.1012 353106.8 43
158.0725 2138722 262
159.0803 2454230.1 301
160.0878 70820.1 8
161.0959 765167.1 93
163.0756 77775.6 9
165.0697 1222047.7 149
166.0775 665077.3 81
167.0853 814536.9 99
168.0569 87659.4 10
168.0932 168990.4 20
169.0646 876066.9 107
169.101 409621 50
170.0724 451876.6 55
171.0802 3105191.7 381
172.0879 304811.8 37
173.096 695570.9 85
175.1124 41316.2 5
177.0696 64503.9 7
178.0775 1772095.4 217
179.0853 2277132.7 279
180.0931 604334.4 74
181.0647 1141928.5 140
181.1009 517442.4 63
182.0725 895716.3 109
182.109 53673.8 6
183.0805 666196.9 81
183.1168 61408.9 7
184.0883 254299.3 31
185.0959 810089.8 99
187.0754 91120 11
187.1121 45204.4 5
189.0697 874192.3 107
190.0775 658617.7 80
191.0854 924073.3 113
192.0932 931043.2 114
193.1009 1049736.3 128
194.0722 507428.5 62
194.1086 464302.7 56
195.08 1452498.9 178
195.1165 224161.9 27
196.088 971713.6 119
197.0958 990831.5 121
198.1037 232054 28
199.1118 80488.5 9
202.0772 508554.4 62
203.0851 840256 103
204.0933 658664.9 80
205.0646 293065.7 35
205.101 648001.4 79
206.0726 246135.3 30
206.1088 474915.7 58
207.0803 1117194.4 137
207.1169 407712.6 50
208.088 1431128.1 175
209.0959 1470340.6 180
210.1036 590317.4 72
211.1116 356155.8 43
212.12 45011.4 5
215.0852 813306.9 99
215.1065 48024.8 5
216.0933 555327.8 68
217.1012 513640.1 63
218.0725 222043.4 27
218.1089 198522.6 24
219.0804 944648.3 115
219.1166 303430.7 37
220.0881 373104.6 45
220.1247 77806.3 9
221.0958 1558823.5 191
221.1324 261280 32
222.1036 1318714.4 161
223.1116 705929.9 86
224.119 204622.7 25
225.0908 40643.8 4
225.1276 79121.4 9
227.0859 60521.5 7
228.0929 355949.9 43
229.101 918078.6 112
230.1088 479522 58
231.0805 573582 70
231.1168 405219.3 49
232.0881 484093.6 59
232.125 62438.4 7
233.0959 1294853.9 158
234.1038 647847.3 79
235.1114 1005828.7 123
235.1479 82528.3 10
236.1195 197384 24
237.1269 340976.7 41
239.086 57006.9 6
239.1425 49401.8 6
241.1007 176394.6 21
242.109 222032.4 27
243.1165 537738.3 66
244.0883 77997.1 9
244.1246 206464.6 25
245.096 699458.4 85
245.1321 263309.6 32
246.1037 597366.1 73
247.1114 1102146.6 135
248.1192 844012.1 103
249.0917 41421.6 5
249.127 402819.3 49
251.143 88212.3 10
256.0879 86588.9 10
257.096 65868.8 8
257.1323 50428.7 6
258.1038 253357.2 31
259.1119 475522.7 58
260.1196 63956.8 7
261.0908 81306.5 9
261.1274 587190.5 72
262.1353 213582 26
263.1066 85215.5 10
263.1425 746366.7 91
270.104 41811.6 5
271.1117 220158.4 27
277.1225 48195.2 5
291.1379 40145.6 4
//
