ACCESSION: MSBNK-CASMI_2016-SM874301
RECORD_TITLE: Bethamethasone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8743
CH$NAME: Bethamethasone
CH$NAME: 9-Fluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione
CH$NAME: 9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H29FO5
CH$EXACT_MASS: 392.19990
CH$SMILES: CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO
CH$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
CH$LINK: CAS
50-02-2
CH$LINK: PUBCHEM
CID:3003
CH$LINK: INCHIKEY
UREBDLICKHMUKA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2896
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.534 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 393.2069
MS$FOCUSED_ION: PRECURSOR_M/Z 393.2072
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-05g0-1985000000-699c295f7dad640e2b29
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0545 C4H7+ 1 55.0542 4.78
57.0337 C3H5O+ 1 57.0335 3.43
65.0387 C5H5+ 1 65.0386 2.39
67.0543 C5H7+ 1 67.0542 1.52
69.0336 C4H5O+ 1 69.0335 1.41
69.07 C5H9+ 1 69.0699 2.28
71.0492 C4H7O+ 1 71.0491 1.31
77.0385 C6H5+ 1 77.0386 -0.37
79.0543 C6H7+ 1 79.0542 0.43
81.0699 C6H9+ 1 81.0699 0.46
83.0492 C5H7O+ 1 83.0491 0.8
83.0855 C6H11+ 1 83.0855 -0.49
91.0543 C7H7+ 1 91.0542 0.58
93.0699 C7H9+ 1 93.0699 -0.04
95.0493 C6H7O+ 1 95.0491 1.56
95.0855 C7H11+ 1 95.0855 0.19
97.0648 C6H9O+ 1 97.0648 0.03
99.044 C5H7O2+ 1 99.0441 -0.82
105.0699 C8H9+ 1 105.0699 0.19
107.0491 C7H7O+ 1 107.0491 -0.01
107.0856 C8H11+ 1 107.0855 0.48
109.065 C7H9O+ 1 109.0648 1.47
109.1012 C8H13+ 1 109.1012 -0.07
111.044 C6H7O2+ 1 111.0441 -0.87
111.0805 C7H11O+ 1 111.0804 0.08
115.0544 C9H7+ 1 115.0542 1.33
115.0757 C6H11O2+ 1 115.0754 2.56
116.0617 C9H8+ 1 116.0621 -3.08
117.07 C9H9+ 1 117.0699 1.45
119.0856 C9H11+ 1 119.0855 0.8
121.0648 C8H9O+ 1 121.0648 0.42
121.1012 C9H13+ 1 121.1012 0.11
123.0805 C8H11O+ 1 123.0804 0.43
125.0598 C7H9O2+ 1 125.0597 0.5
125.0961 C8H13O+ 1 125.0961 -0.05
128.0619 C10H8+ 1 128.0621 -1.14
129.0699 C10H9+ 1 129.0699 -0.19
131.0856 C10H11+ 1 131.0855 0.37
132.057 C9H8O+ 1 132.057 0.18
133.0649 C9H9O+ 1 133.0648 1.08
133.1011 C10H13+ 1 133.1012 -0.24
135.0805 C9H11O+ 1 135.0804 0.48
137.0596 C8H9O2+ 1 137.0597 -0.86
137.0961 C9H13O+ 1 137.0961 -0.03
139.0753 C8H11O2+ 1 139.0754 -0.58
141.0702 C11H9+ 1 141.0699 2.22
142.0777 C11H10+ 1 142.0777 -0.1
143.0856 C11H11+ 1 143.0855 0.8
144.0571 C10H8O+ 1 144.057 1.01
145.0649 C10H9O+ 1 145.0648 0.74
145.1011 C11H13+ 1 145.1012 -0.58
146.0726 C10H10O+ 1 146.0726 -0.25
147.0805 C10H11O+ 1 147.0804 0.2
149.0962 C10H13O+ 1 149.0961 0.59
151.0753 C9H11O2+ 1 151.0754 -0.2
151.1119 C10H15O+ 1 151.1117 1.15
153.0697 C12H9+ 1 153.0699 -1.36
153.0909 C9H13O2+ 1 153.091 -0.44
155.0854 C12H11+ 1 155.0855 -0.61
157.1012 C12H13+ 1 157.1012 0.22
158.0728 C11H10O+ 1 158.0726 1.26
159.0805 C11H11O+ 1 159.0804 0.31
160.0884 C11H12O+ 1 160.0883 1
161.0962 C11H13O+ 1 161.0961 0.54
163.0753 C10H11O2+ 1 163.0754 -0.39
163.1118 C11H15O+ 1 163.1117 0.21
165.0706 C10H10FO+ 2 165.071 -2.48
165.0914 C10H13O2+ 2 165.091 2.34
167.0855 C13H11+ 1 167.0855 0.14
167.1069 C10H15O2+ 1 167.1067 1.53
168.0929 C13H12+ 1 168.0934 -2.47
169.0649 C12H9O+ 1 169.0648 0.5
169.1014 C13H13+ 1 169.1012 1.08
170.0728 C12H10O+ 1 170.0726 0.79
171.0805 C12H11O+ 1 171.0804 0.45
172.0881 C12H12O+ 1 172.0883 -1.21
173.0962 C12H13O+ 1 173.0961 0.75
175.0753 C11H11O2+ 1 175.0754 -0.04
175.1119 C12H15O+ 1 175.1117 0.96
177.091 C11H13O2+ 1 177.091 -0.08
178.078 C14H10+ 2 178.0777 1.72
179.0857 C14H11+ 1 179.0855 0.7
179.1067 C11H15O2+ 1 179.1067 0.47
180.0936 C14H12+ 1 180.0934 1.14
181.0646 C13H9O+ 1 181.0648 -1.24
181.1013 C14H13+ 1 181.1012 0.65
182.0731 C13H10O+ 2 182.0726 2.39
183.0808 C13H11O+ 2 183.0804 1.98
185.0962 C13H13O+ 1 185.0961 0.76
187.0754 C12H11O2+ 1 187.0754 0.27
187.1118 C13H15O+ 1 187.1117 0.22
189.091 C12H13O2+ 1 189.091 0.06
190.0777 C15H10+ 1 190.0777 -0.18
191.0859 C15H11+ 2 191.0855 1.92
191.1066 C12H15O2+ 1 191.1067 -0.22
192.0931 C15H12+ 1 192.0934 -1.41
193.1012 C15H13+ 1 193.1012 -0.12
194.1091 C15H14+ 1 194.109 0.53
195.0806 C14H11O+ 2 195.0804 1.06
195.1015 C11H15O3+ 1 195.1016 -0.4
195.1169 C15H15+ 1 195.1168 0.16
196.0882 C14H12O+ 1 196.0883 -0.09
197.0961 C14H13O+ 1 197.0961 0.17
198.1038 C14H14O+ 1 198.1039 -0.74
199.1116 C14H15O+ 1 199.1117 -0.56
201.0911 C13H13O2+ 1 201.091 0.37
201.1273 C14H17O+ 1 201.1274 -0.28
203.0849 C16H11+ 1 203.0855 -3.07
203.1068 C13H15O2+ 2 203.1067 0.78
204.0932 C16H12+ 1 204.0934 -0.71
205.1011 C16H13+ 1 205.1012 -0.54
206.0724 C15H10O+ 1 206.0726 -1.21
206.1092 C16H14+ 2 206.109 0.82
207.1164 C16H15+ 1 207.1168 -2.03
208.0884 C15H12O+ 2 208.0883 0.53
209.0963 C15H13O+ 2 209.0961 1.14
209.1326 C16H17+ 2 209.1325 0.52
210.1038 C15H14O+ 1 210.1039 -0.44
211.0756 C14H11O2+ 2 211.0754 1.22
211.1118 C15H15O+ 1 211.1117 0.24
212.1196 C15H16O+ 1 212.1196 0.26
213.091 C14H13O2+ 1 213.091 -0.11
213.1276 C15H17O+ 2 213.1274 0.86
215.0854 C17H11+ 1 215.0855 -0.57
215.1068 C14H15O2+ 2 215.1067 0.8
216.0939 C17H12+ 2 216.0934 2.56
217.1015 C17H13+ 2 217.1012 1.45
218.1089 C17H14+ 1 218.109 -0.28
219.0813 C13H12FO2+ 2 219.0816 -1.25
219.1171 C17H15+ 2 219.1168 1.35
220.0884 C16H12O+ 2 220.0883 0.43
221.0961 C16H13O+ 1 221.0961 -0.1
221.1326 C17H17+ 2 221.1325 0.49
222.104 C16H14O+ 2 222.1039 0.55
223.1118 C16H15O+ 2 223.1117 0.36
224.0827 C15H12O2+ 1 224.0832 -2.23
224.1191 C16H16O+ 1 224.1196 -2.06
225.0911 C15H13O2+ 2 225.091 0.31
225.1275 C16H17O+ 2 225.1274 0.48
226.099 C15H14O2+ 2 226.0988 0.67
227.1065 C15H15O2+ 1 227.1067 -0.72
227.1428 C16H19O+ 1 227.143 -0.96
229.1014 C18H13+ 2 229.1012 1.18
230.1088 C18H14+ 1 230.109 -0.92
231.117 C18H15+ 2 231.1168 0.56
233.0965 C17H13O+ 2 233.0961 1.89
233.1329 C18H17+ 2 233.1325 1.85
234.1042 C17H14O+ 2 234.1039 1.12
235.1118 C17H15O+ 2 235.1117 0.43
235.1475 C18H19+ 1 235.1481 -2.79
236.1195 C17H16O+ 1 236.1196 -0.33
237.1275 C17H17O+ 2 237.1274 0.34
238.135 C17H18O+ 1 238.1352 -0.79
239.1069 C16H15O2+ 2 239.1067 0.87
239.1432 C17H19O+ 2 239.143 0.58
241.1225 C16H17O2+ 2 241.1223 0.66
243.1021 C15H15O3+ 2 243.1016 2.3
243.1171 C19H15+ 2 243.1168 1.06
245.0961 C18H13O+ 2 245.0961 -0.11
245.1324 C19H17+ 2 245.1325 -0.27
246.1039 C18H14O+ 2 246.1039 0.1
247.1118 C18H15O+ 2 247.1117 0.25
247.1228 C17H15N2+ 1 247.123 -0.69
248.1192 C18H16O+ 1 248.1196 -1.33
249.1275 C18H17O+ 2 249.1274 0.6
249.1632 C19H21+ 1 249.1638 -2.25
250.135 C18H18O+ 1 250.1352 -0.78
251.1065 C17H15O2+ 1 251.1067 -0.73
251.1435 C18H19O+ 2 251.143 1.91
252.1509 C18H20O+ 2 252.1509 0.05
253.1225 C17H17O2+ 2 253.1223 0.59
253.1587 C18H21O+ 2 253.1587 0.08
255.1382 C17H19O2+ 2 255.138 0.99
257.132 C20H17+ 1 257.1325 -1.84
258.14 C20H18+ 1 258.1403 -1.28
259.1118 C19H15O+ 2 259.1117 0.37
259.1481 C20H19+ 2 259.1481 -0.25
260.1195 C19H16O+ 2 260.1196 -0.14
261.1278 C19H17O+ 2 261.1274 1.58
261.1631 C20H21+ 1 261.1638 -2.55
262.1352 C19H18O+ 2 262.1352 0.02
263.1432 C19H19O+ 2 263.143 0.45
264.1508 C19H20O+ 2 264.1509 -0.17
265.159 C19H21O+ 2 265.1587 1.29
267.138 C18H19O2+ 2 267.138 -0.02
267.1745 C19H23O+ 2 267.1743 0.41
271.1117 C20H15O+ 2 271.1117 -0.2
272.119 C20H16O+ 1 272.1196 -2.03
273.1266 C20H17O+ 1 273.1274 -2.73
273.1499 C14H22FO4+ 2 273.1497 0.76
273.1637 C21H21+ 2 273.1638 -0.19
274.1355 C20H18O+ 2 274.1352 1.15
275.1432 C20H19O+ 2 275.143 0.44
276.1512 C20H20O+ 2 276.1509 1.07
277.1224 C19H17O2+ 2 277.1223 0.51
277.1588 C20H21O+ 2 277.1587 0.48
278.1669 C20H22O+ 2 278.1665 1.32
279.1381 C19H19O2+ 2 279.138 0.54
279.1745 C20H23O+ 2 279.1743 0.73
281.1536 C19H21O2+ 2 281.1536 -0.18
281.1907 C17H26FO2+ 2 281.1911 -1.56
286.1352 C21H18O+ 2 286.1352 -0.07
288.1506 C21H20O+ 2 288.1509 -0.88
289.1588 C21H21O+ 2 289.1587 0.35
291.1745 C21H23O+ 2 291.1743 0.6
293.1539 C20H21O2+ 2 293.1536 1.07
294.162 C17H23FO3+ 2 294.1626 -1.92
295.1333 C19H19O3+ 2 295.1329 1.54
295.1697 C20H23O2+ 2 295.1693 1.41
296.1778 C17H25FO3+ 2 296.1782 -1.46
297.185 C20H25O2+ 2 297.1849 0.41
301.1589 C22H21O+ 2 301.1587 0.83
304.1466 C18H21FO3+ 2 304.1469 -1.1
306.1614 C21H22O2+ 2 306.1614 -0.22
307.1695 C21H23O2+ 2 307.1693 0.64
309.1851 C21H25O2+ 2 309.1849 0.56
311.1642 C20H23O3+ 2 311.1642 0.23
313.1795 C20H25O3+ 2 313.1798 -1.11
319.1695 C22H23O2+ 2 319.1693 0.88
325.18 C21H25O3+ 2 325.1798 0.69
327.1956 C21H27O3+ 2 327.1955 0.34
337.1799 C22H25O3+ 2 337.1798 0.37
343.191 C18H28FO5+ 2 343.1915 -1.53
352.1725 C22H23FNO2+ 1 352.1707 5
355.1905 C22H27O4+ 2 355.1904 0.42
357.1868 C22H26FO3+ 1 357.186 2.06
373.2013 C22H29O5+ 1 373.201 0.86
393.2072 C22H30FO5+ 1 393.2072 0.17
PK$NUM_PEAK: 228
PK$PEAK: m/z int. rel.int.
55.0545 93718.2 8
57.0337 100353.2 9
65.0387 66773.7 6
67.0543 527466.1 48
69.0336 309637.5 28
69.07 348348.1 32
71.0492 200122.9 18
77.0385 63949.2 5
79.0543 302967.3 28
81.0699 487231 45
83.0492 103194 9
83.0855 80826.9 7
91.0543 771630.6 71
93.0699 985646.6 91
95.0493 416600.7 38
95.0855 1521328.8 141
97.0648 476890.5 44
99.044 99864.7 9
105.0699 1117714.9 103
107.0491 189957.9 17
107.0856 2611470.5 242
109.065 566605.8 52
109.1012 807644.1 74
111.044 81875.1 7
111.0805 363464.3 33
115.0544 63228.1 5
115.0757 398864.1 37
116.0617 48823.5 4
117.07 413848.2 38
119.0856 1918642.4 178
121.0648 2942116.2 273
121.1012 928375 86
123.0805 1102643.6 102
125.0598 776180.3 72
125.0961 280115.8 26
128.0619 360363.1 33
129.0699 258989.2 24
131.0856 1270354.8 117
132.057 88322.7 8
133.0649 505606.8 46
133.1011 612923.7 56
135.0805 2348730 218
137.0596 110612.3 10
137.0961 682573.4 63
139.0753 61211.2 5
141.0702 202534.9 18
142.0777 106405 9
143.0856 945636.4 87
144.0571 104237.6 9
145.0649 938077.6 87
145.1011 580688.9 53
146.0726 70852.5 6
147.0805 7711040.5 715
149.0962 1359373.8 126
151.0753 423437.1 39
151.1119 194283.8 18
153.0697 62993.9 5
153.0909 1020473.7 94
155.0854 267614.1 24
157.1012 424015.5 39
158.0728 389423.8 36
159.0805 2614898.2 242
160.0884 56787.9 5
161.0962 1848324.1 171
163.0753 279925.7 25
163.1118 52442.1 4
165.0706 112267 10
165.0914 194223.1 18
167.0855 277403.2 25
167.1069 340804 31
168.0929 62042.1 5
169.0649 285669 26
169.1014 209923.3 19
170.0728 119370.1 11
171.0805 3736773.5 346
172.0881 112615.2 10
173.0962 2687830.2 249
175.0753 78046.2 7
175.1119 218890 20
177.091 1007345.9 93
178.078 57271.5 5
179.0857 351555.2 32
179.1067 86132.2 7
180.0936 74263.4 6
181.0646 74597.7 6
181.1013 246841.2 22
182.0731 97809.3 9
183.0808 422947.8 39
185.0962 1972533.6 183
187.0754 980545.4 91
187.1118 765152.2 71
189.091 303344 28
190.0777 74259.6 6
191.0859 84258.7 7
191.1066 60166.5 5
192.0931 88859.5 8
193.1012 506693.7 47
194.1091 76128.2 7
195.0806 485794.4 45
195.1015 418371.9 38
195.1169 261833.8 24
196.0882 434207.9 40
197.0961 1398843.5 129
198.1038 79453.6 7
199.1116 605548.8 56
201.0911 119958.5 11
201.1273 103623.4 9
203.0849 96313.2 8
203.1068 286162.1 26
204.0932 382675 35
205.1011 352489.2 32
206.0724 54120.5 5
206.1092 203181.6 18
207.1164 363931.9 33
208.0884 413066.2 38
209.0963 1053854.2 97
209.1326 379572 35
210.1038 476071.8 44
211.0756 83742.2 7
211.1118 1549922.4 143
212.1196 353704.9 32
213.091 302505.7 28
213.1276 984539.9 91
215.0854 68625.1 6
215.1068 967961.6 89
216.0939 70808.2 6
217.1015 83942.6 7
218.1089 73318.4 6
219.0813 75308.2 6
219.1171 571353.3 53
220.0884 90459.2 8
221.0961 1084731.8 100
221.1326 197994.5 18
222.104 1573700.4 146
223.1118 1886185.5 175
224.0827 54474.5 5
224.1191 372993.6 34
225.0911 87262.6 8
225.1275 1133623 105
226.099 66965.7 6
227.1065 106620.5 9
227.1428 455654.1 42
229.1014 189610.7 17
230.1088 68898.3 6
231.117 73758.4 6
233.0965 256890 23
233.1329 230647.4 21
234.1042 317413.6 29
235.1118 1614823.8 149
235.1475 142516.6 13
236.1195 247030.2 22
237.1275 5146831.5 477
238.135 55768.8 5
239.1069 387936.5 36
239.1432 1599797.6 148
241.1225 516757 47
243.1021 63851.6 5
243.1171 119280.5 11
245.0961 290328 26
245.1324 85293.5 7
246.1039 219329.2 20
247.1118 456161.1 42
247.1228 49335.7 4
248.1192 522805 48
249.1275 1166067.9 108
249.1632 69674.6 6
250.135 86437.7 8
251.1065 189125.1 17
251.1435 507710.4 47
252.1509 101408.6 9
253.1225 1140545.1 105
253.1587 392768.2 36
255.1382 367039.4 34
257.132 80318.9 7
258.14 57780.3 5
259.1118 293010 27
259.1481 89483 8
260.1195 292102.3 27
261.1278 791522.6 73
261.1631 150154 13
262.1352 576289.6 53
263.1432 1945157.2 180
264.1508 88810.8 8
265.159 331722.1 30
267.138 623979.4 57
267.1745 394734.4 36
271.1117 118249.1 10
272.119 192210.9 17
273.1266 117841.8 10
273.1499 57374.4 5
273.1637 209600.5 19
274.1355 286304.9 26
275.1432 1081265.1 100
276.1512 395818.8 36
277.1224 243449 22
277.1588 2057887.1 191
278.1669 665237.8 61
279.1381 252640.8 23
279.1745 4542793 421
281.1536 166445 15
281.1907 312557.5 29
286.1352 470209.4 43
288.1506 60778.1 5
289.1588 965248 89
291.1745 2638831 245
293.1539 259054.8 24
294.162 55722 5
295.1333 263872.2 24
295.1697 951649.4 88
296.1778 105863.8 9
297.185 605404.6 56
301.1589 1322652.1 122
304.1466 85672.4 7
306.1614 92517.6 8
307.1695 1276707.6 118
309.1851 2078990.1 193
311.1642 587634.4 54
313.1795 109546.2 10
319.1695 3759760 349
325.18 1150527.5 106
327.1956 657973.2 61
337.1799 5361186.5 497
343.191 237747.6 22
352.1725 52782 4
355.1905 10758907 999
357.1868 173178.2 16
373.2013 8259453 766
393.2072 1822407.8 169
//
