ACCESSION: MSBNK-Eawag-EQ324405
RECORD_TITLE: Betamethasone 21; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 10.5 min
AC$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$SPLASH: splash10-062d-2930000000-7471530eee335eb95744
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.63
55.0178 C3H3O+ 1 55.0178 -0.2
55.0543 C4H7+ 1 55.0542 1.88
57.0335 C3H5O+ 1 57.0335 0.15
59.0491 C3H7O+ 1 59.0491 -0.53
61.0284 C2H5O2+ 1 61.0284 -0.26
65.0385 C5H5+ 1 65.0386 -1.79
67.0542 C5H7+ 1 67.0542 -0.99
69.0334 C4H5O+ 1 69.0335 -1.61
69.0698 C5H9+ 1 69.0699 -1.4
71.049 C4H7O+ 1 71.0491 -1.28
75.0439 C3H7O2+ 1 75.0441 -1.68
77.0385 C6H5+ 1 77.0386 -0.99
78.0461 C6H6+ 1 78.0464 -3.22
79.0542 C6H7+ 1 79.0542 -0.84
81.0333 C5H5O+ 1 81.0335 -2.36
81.0698 C6H9+ 1 81.0699 -1.19
83.049 C5H7O+ 1 83.0491 -1.22
91.0541 C7H7+ 1 91.0542 -1.5
93.0697 C7H9+ 1 93.0699 -1.47
95.049 C6H7O+ 1 95.0491 -1.38
95.0854 C7H11+ 1 95.0855 -0.91
97.0645 C6H9O+ 1 97.0648 -3.1
101.0232 C4H5O3+ 1 101.0233 -1.19
103.0541 C8H7+ 1 103.0542 -1.13
104.062 C8H8+ 1 104.0621 -0.02
105.0446 C6H5N2+ 1 105.0447 -1.38
105.0697 C8H9+ 1 105.0699 -1.21
107.049 C7H7O+ 1 107.0491 -1.04
107.0854 C8H11+ 1 107.0855 -0.81
108.0567 C7H8O+ 1 108.057 -2.28
109.045 C7H6F+ 1 109.0448 1.51
109.0646 C7H9O+ 1 109.0648 -1.66
109.1011 C8H13+ 1 109.1012 -1.16
111.0802 C7H11O+ 1 111.0804 -2.44
115.0541 C9H7+ 1 115.0542 -1.36
116.0619 C9H8+ 1 116.0621 -1.13
117.0697 C9H9+ 1 117.0699 -1.17
119.0854 C9H11+ 1 119.0855 -1.15
121.0647 C8H9O+ 1 121.0648 -1.17
121.1011 C9H13+ 1 121.1012 -0.96
123.0803 C8H11O+ 1 123.0804 -0.82
125.0594 C7H9O2+ 1 125.0597 -2.21
127.0538 C10H7+ 1 127.0542 -3.04
128.0619 C10H8+ 1 128.0621 -1.18
129.0697 C10H9+ 1 129.0699 -1.14
130.0775 C10H10+ 1 130.0777 -1.47
131.0489 C9H7O+ 1 131.0491 -1.69
131.0854 C10H11+ 1 131.0855 -1.27
132.0568 C9H8O+ 1 132.057 -1.49
133.0646 C9H9O+ 1 133.0648 -1.51
133.101 C10H13+ 1 133.1012 -1.7
135.0802 C9H11O+ 1 135.0804 -1.71
137.0595 C8H9O2+ 1 137.0597 -1.43
137.096 C9H13O+ 1 137.0961 -0.89
141.0695 C11H9+ 1 141.0699 -2.53
142.0776 C11H10+ 1 142.0777 -0.65
143.0854 C11H11+ 1 143.0855 -0.75
144.0568 C10H8O+ 1 144.057 -1.36
144.093 C11H12+ 1 144.0934 -2.23
145.0646 C10H9O+ 1 145.0648 -1.11
145.101 C11H13+ 1 145.1012 -1.36
146.0727 C10H10O+ 1 146.0726 0.85
147.0803 C10H11O+ 1 147.0804 -1.3
149.096 C10H13O+ 1 149.0961 -0.88
151.0752 C9H11O2+ 1 151.0754 -1.3
152.0618 C12H8+ 1 152.0621 -1.39
153.0697 C12H9+ 1 153.0699 -0.96
154.0775 C12H10+ 1 154.0777 -1.05
155.0489 C11H7O+ 1 155.0491 -1.62
155.0602 C10H7N2+ 1 155.0604 -1.38
155.0853 C12H11+ 1 155.0855 -1.66
156.0566 C11H8O+ 1 156.057 -2.22
156.0931 C12H12+ 1 156.0934 -1.42
157.0647 C11H9O+ 1 157.0648 -0.84
157.101 C12H13+ 1 157.1012 -1.19
158.0724 C11H10O+ 1 158.0726 -1.31
159.0802 C11H11O+ 1 159.0804 -1.39
160.088 C11H12O+ 1 160.0883 -1.73
161.0598 C10H9O2+ 1 161.0597 0.34
161.0958 C11H13O+ 1 161.0961 -1.62
165.0697 C13H9+ 1 165.0699 -1.07
166.0774 C13H10+ 1 166.0777 -1.94
167.0853 C13H11+ 1 167.0855 -1.48
168.0567 C12H8O+ 1 168.057 -1.29
168.0932 C13H12+ 1 168.0934 -1.2
169.0644 C12H9O+ 1 169.0648 -2.08
169.1009 C13H13+ 1 169.1012 -1.81
170.0722 C12H10O+ 1 170.0726 -2.27
171.0801 C12H11O+ 1 171.0804 -2
172.0881 C12H12O+ 1 172.0883 -1.08
173.0957 C12H13O+ 1 173.0961 -2.49
177.0691 C14H9+ 1 177.0699 -4.27
178.0774 C14H10+ 1 178.0777 -1.58
179.0852 C14H11+ 1 179.0855 -1.66
180.0929 C14H12+ 1 180.0934 -2.56
181.0645 C13H9O+ 1 181.0648 -1.5
181.101 C14H13+ 1 181.1012 -1.09
182.0724 C13H10O+ 1 182.0726 -1.46
183.0802 C13H11O+ 1 183.0804 -1.37
183.1163 C14H15+ 1 183.1168 -2.71
184.0881 C13H12O+ 1 184.0883 -0.8
185.0959 C13H13O+ 1 185.0961 -1.14
187.0752 C12H11O2+ 1 187.0754 -0.94
189.0696 C15H9+ 1 189.0699 -1.3
190.0774 C15H10+ 1 190.0777 -1.64
191.0853 C15H11+ 1 191.0855 -1.24
192.093 C15H12+ 1 192.0934 -1.94
193.0641 C14H9O+ 1 193.0648 -3.37
193.1008 C15H13+ 1 193.1012 -2.06
194.0721 C14H10O+ 1 194.0726 -2.51
194.1084 C15H14+ 1 194.109 -3.15
195.0801 C14H11O+ 1 195.0804 -1.96
195.1162 C15H15+ 1 195.1168 -3.16
196.0879 C14H12O+ 1 196.0883 -1.82
197.0958 C14H13O+ 1 197.0961 -1.63
198.1036 C14H14O+ 1 198.1039 -1.75
202.0771 C16H10+ 1 202.0777 -3.13
203.085 C16H11+ 1 203.0855 -2.69
204.0931 C16H12+ 1 204.0934 -1.09
205.0647 C15H9O+ 1 205.0648 -0.49
205.101 C16H13+ 1 205.1012 -0.81
206.0724 C15H10O+ 1 206.0726 -1
206.109 C16H14+ 1 206.109 -0.11
207.0801 C15H11O+ 1 207.0804 -1.6
207.1167 C16H15+ 1 207.1168 -0.66
208.088 C15H12O+ 1 208.0883 -1.38
209.0958 C15H13O+ 1 209.0961 -1.3
210.1035 C15H14O+ 1 210.1039 -2.13
211.0748 C14H11O2+ 1 211.0754 -2.78
211.1116 C15H15O+ 1 211.1117 -0.62
212.1197 C15H16O+ 2 212.1196 0.68
215.0852 C17H11+ 1 215.0855 -1.57
216.0932 C17H12+ 1 216.0934 -0.8
217.1011 C17H13+ 1 217.1012 -0.45
218.0722 C16H10O+ 1 218.0726 -1.91
218.1088 C17H14+ 1 218.109 -0.7
219.0802 C16H11O+ 1 219.0804 -1.15
219.1163 C17H15+ 1 219.1168 -2.27
220.0879 C16H12O+ 1 220.0883 -1.71
220.1243 C17H16+ 1 220.1247 -1.55
221.0957 C16H13O+ 1 221.0961 -1.68
221.1321 C17H17+ 1 221.1325 -1.66
222.1035 C16H14O+ 1 222.1039 -1.92
223.1116 C16H15O+ 1 223.1117 -0.81
224.1193 C16H16O+ 1 224.1196 -0.97
225.0913 C15H13O2+ 2 225.091 1.08
225.127 C16H17O+ 1 225.1274 -1.52
227.0847 C18H11+ 1 227.0855 -3.82
228.0928 C18H12+ 1 228.0934 -2.33
229.1007 C18H13+ 1 229.1012 -2.21
230.1087 C18H14+ 1 230.109 -1.53
231.0804 C17H11O+ 1 231.0804 -0.18
231.1163 C18H15+ 1 231.1168 -2.41
232.0879 C17H12O+ 1 232.0883 -1.54
232.1243 C18H16+ 1 232.1247 -1.65
233.0957 C17H13O+ 1 233.0961 -1.77
233.1318 C18H17+ 1 233.1325 -3.12
234.1035 C17H14O+ 1 234.1039 -1.86
235.1112 C17H15O+ 1 235.1117 -2.13
235.148 C18H19+ 1 235.1481 -0.46
236.1192 C17H16O+ 1 236.1196 -1.59
237.127 C17H17O+ 1 237.1274 -1.61
241.1007 C19H13+ 1 241.1012 -2.1
242.1088 C19H14+ 1 242.109 -0.67
243.1165 C19H15+ 1 243.1168 -1.3
244.0878 C18H12O+ 1 244.0883 -1.83
244.1244 C19H16+ 1 244.1247 -1.11
245.0956 C18H13O+ 1 245.0961 -1.84
246.1036 C18H14O+ 1 246.1039 -1.49
247.1113 C18H15O+ 1 247.1117 -1.99
248.1191 C18H16O+ 1 248.1196 -1.96
249.1268 C18H17O+ 1 249.1274 -2.25
250.1344 C18H18O+ 1 250.1352 -3.14
251.1423 C18H19O+ 1 251.143 -3.03
252.0923 C20H12+ 1 252.0934 -4.29
256.0879 C19H12O+ 1 256.0883 -1.35
256.1235 C20H16+ 1 256.1247 -4.46
257.0958 C19H13O+ 1 257.0961 -1.29
257.1317 C20H17+ 1 257.1325 -3.02
258.1032 C19H14O+ 1 258.1039 -2.97
259.111 C19H15O+ 1 259.1117 -2.94
260.1189 C19H16O+ 1 260.1196 -2.49
261.1271 C19H17O+ 1 261.1274 -1.23
262.1352 C19H18O+ 2 262.1352 0.13
263.1429 C19H19O+ 2 263.143 -0.54
270.1042 C20H14O+ 2 270.1039 0.9
271.1109 C20H15O+ 1 271.1117 -3.1
272.1185 C20H16O+ 1 272.1196 -3.99
273.127 C20H17O+ 1 273.1274 -1.4
274.0977 C19H14O2+ 1 274.0988 -4.13
275.1067 C19H15O2+ 2 275.1067 0.27
275.1431 C20H19O+ 2 275.143 0.21
285.1276 C21H17O+ 2 285.1274 0.8
PK$NUM_PEAK: 194
PK$PEAK: m/z int. rel.int.
53.0386 71298 10
55.0178 52512.7 7
55.0543 67729.8 10
57.0335 81084.5 12
59.0491 63502.8 9
61.0284 530084.9 79
65.0385 390686.6 58
67.0542 1373720.6 205
69.0334 326521.6 48
69.0698 316977.8 47
71.049 81926.4 12
75.0439 36867 5
77.0385 151710.5 22
78.0461 50647.1 7
79.0542 2120760.6 317
81.0333 67576.1 10
81.0698 855642.2 128
83.049 72678.9 10
91.0541 6671733.7 999
93.0697 1815578.8 271
95.049 1694493.5 253
95.0854 1079145.1 161
97.0645 91806 13
101.0232 70986.8 10
103.0541 591345.7 88
104.062 169474 25
105.0446 253759 37
105.0697 3968856.2 594
107.049 746155.6 111
107.0854 1567991.6 234
108.0567 77711.2 11
109.045 49082.8 7
109.0646 600429.6 89
109.1011 521726.1 78
111.0802 71311.2 10
115.0541 2116762.1 316
116.0619 536277 80
117.0697 1404919.5 210
119.0854 3777877.5 565
121.0647 4739731.4 709
121.1011 448198.8 67
123.0803 433331.3 64
125.0594 47096.3 7
127.0538 49361.9 7
128.0619 3224364.5 482
129.0697 1609557.8 241
130.0775 443209.6 66
131.0489 327486.6 49
131.0854 1580764.7 236
132.0568 1423517.9 213
133.0646 434811.9 65
133.101 531020.4 79
135.0802 1075499.9 161
137.0595 59391.4 8
137.096 57520.2 8
141.0695 1686612.3 252
142.0776 914777.8 136
143.0854 1998339.5 299
144.0568 1210998.4 181
144.093 83038.5 12
145.0646 2319301.2 347
145.101 435998.9 65
146.0727 455161 68
147.0803 4553672.2 681
149.096 209946.9 31
151.0752 83704.9 12
152.0618 445643.8 66
153.0697 741126.1 110
154.0775 375883.2 56
155.0489 88182.2 13
155.0602 270967.3 40
155.0853 1063690.6 159
156.0566 165931.9 24
156.0931 229080.8 34
157.0647 363147.5 54
157.101 400464.3 59
158.0724 1774573.1 265
159.0802 2395840.6 358
160.088 159188.6 23
161.0598 45207.2 6
161.0958 507950.7 76
165.0697 1341909.7 200
166.0774 464238.8 69
167.0853 684483 102
168.0567 172047.5 25
168.0932 99570.1 14
169.0644 720892.9 107
169.1009 297703.3 44
170.0722 497923 74
171.0801 2577718.4 385
172.0881 324607.8 48
173.0957 658166.8 98
177.0691 66855 10
178.0774 1570932 235
179.0852 2120619.5 317
180.0929 517364.1 77
181.0645 1004884.1 150
181.101 497788.6 74
182.0724 917401.3 137
183.0802 779504.5 116
183.1163 65191.6 9
184.0881 261513.1 39
185.0959 744901.4 111
187.0752 71863.7 10
189.0696 701099.7 104
190.0774 598685.5 89
191.0853 809976.8 121
192.093 824574.2 123
193.0641 58286.2 8
193.1008 1018065.5 152
194.0721 455274.3 68
194.1084 482136.6 72
195.0801 1336687.2 200
195.1162 231025.8 34
196.0879 939065.6 140
197.0958 959213.3 143
198.1036 222993.4 33
202.0771 598179.8 89
203.085 830909.9 124
204.0931 666271 99
205.0647 333797.2 49
205.101 715844.6 107
206.0724 314618.9 47
206.109 431541.9 64
207.0801 1201423.7 179
207.1167 342580.4 51
208.088 1266719.7 189
209.0958 1517372.6 227
210.1035 529068.7 79
211.0748 42457.5 6
211.1116 386404 57
212.1197 67938.8 10
215.0852 775123.6 116
216.0932 439142.5 65
217.1011 482802.4 72
218.0722 277389.7 41
218.1088 241689.5 36
219.0802 842795.9 126
219.1163 450954.9 67
220.0879 461391.2 69
220.1243 175806.3 26
221.0957 1575100.9 235
221.1321 85892.4 12
222.1035 1456405.6 218
223.1116 523236.9 78
224.1193 79476.7 11
225.0913 61525 9
225.127 91770.4 13
227.0847 80568.1 12
228.0928 391388.3 58
229.1007 758294 113
230.1087 361744.8 54
231.0804 561187.3 84
231.1163 262400 39
232.0879 638224.4 95
232.1243 60268 9
233.0957 1129918.1 169
233.1318 88784.4 13
234.1035 602260.5 90
235.1112 868240.9 130
235.148 69039.6 10
236.1192 97960.9 14
237.127 348405.5 52
241.1007 165615.7 24
242.1088 222720.4 33
243.1165 598953.5 89
244.0878 85131.8 12
244.1244 96204.9 14
245.0956 721933 108
246.1036 739844.9 110
247.1113 1145059 171
248.1191 757678.6 113
249.1268 320851.4 48
250.1344 59419.6 8
251.1423 60174 9
252.0923 57063.1 8
256.0879 98513.9 14
256.1235 40216 6
257.0958 78390.9 11
257.1317 74881.8 11
258.1032 91659.2 13
259.111 329595.8 49
260.1189 116060.5 17
261.1271 715352.2 107
262.1352 359154.3 53
263.1429 379952.1 56
270.1042 69207.9 10
271.1109 450376.1 67
272.1185 74398.2 11
273.127 65846.5 9
274.0977 51929.7 7
275.1067 50280.8 7
275.1431 45226.4 6
285.1276 288791.1 43
//
