ACCESSION: MSBNK-Athens_Univ-AU282005
RECORD_TITLE: Paramethasone; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2820
CH$NAME: Paramethasone
CH$NAME: (6S,8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H29FO5
CH$EXACT_MASS: 392.1999022
CH$SMILES: [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
CH$IUPAC: InChI=1S/C22H29FO5/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-20(15,2)19(13)17(26)9-21(14,3)22(11,28)18(27)10-24/h4-5,7,11,13-14,16-17,19,24,26,28H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19-,20+,21+,22+/m1/s1
CH$LINK: CAS
53-33-8
CH$LINK: CHEBI
7922
CH$LINK: KEGG
D07464
CH$LINK: PUBCHEM
CID:5875
CH$LINK: INCHIKEY
MKPDWECBUAZOHP-AFYJWTTESA-N
CH$LINK: CHEMSPIDER
5664
CH$LINK: COMPTOX
DTXSID3023421
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.675 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 435.2175
MS$FOCUSED_ION: PRECURSOR_M/Z 393.2072
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-00di-0950000000-0d45f83812a7db81774e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0534 C9H7+ 2 115.0542 -7.02
117.07 C9H9+ 2 117.0699 0.63
119.084 C9H11+ 2 119.0855 -12.47
120.0879 C8[13]CH11+ 1 120.0894 -12.8
121.0641 C8H9O+ 2 121.0648 -5.64
122.0678 C7[13]CH9O+ 1 122.0687 -7.5
123.0789 C8H11O+ 2 123.0804 -12.77
127.053 C10H7+ 2 127.0542 -9.78
128.0614 C10H8+ 2 128.0621 -5.44
129.0683 C10H9+ 2 129.0699 -11.85
130.0758 C10H10+ 2 130.0777 -14.78
131.0484 C9H7O+ 2 131.0491 -5.76
131.0841 C10H11+ 2 131.0855 -10.53
132.0558 C9H8O+ 2 132.057 -8.73
132.0864 C9[13]CH11+ 1 132.0894 -22.88
133.0633 C9H9O+ 2 133.0648 -10.95
133.1002 C10H13+ 2 133.1012 -7.08
135.0799 C9H11O+ 2 135.0804 -3.89
135.1167 C10H15+ 2 135.1168 -1.2
136.0831 C8[13]CH11O+ 1 136.0843 -9.28
137.0938 C9H13O+ 2 137.0961 -16.59
139.0543 C8H8FO+ 2 139.0554 -7.89
140.0596 C7[13]CH8FO+ 1 140.0593 2.39
141.0685 C11H9+ 2 141.0699 -9.45
142.0759 C11H10+ 2 142.0777 -12.55
143.084 C11H11+ 2 143.0855 -10.74
144.0558 C10H8O+ 2 144.057 -8.13
144.0881 C10[13]CH11+ 1 144.0894 -8.92
145.0635 C10H9O+ 2 145.0648 -9.01
145.1 C11H13+ 2 145.1012 -8
146.0714 C10H10O+ 2 146.0726 -8.28
146.1037 C10[13]CH13+ 1 146.1051 -9.38
147.0797 C10H11O+ 2 147.0804 -5.05
147.117 C11H15+ 2 147.1168 1.17
148.0821 C9[13]CH11O+ 1 148.0843 -15.14
149.023 C8H5O3+ 2 149.0233 -2.31
149.0948 C10H13O+ 2 149.0961 -8.36
151.0753 C9H11O2+ 2 151.0754 -0.25
152.06 C12H8+ 2 152.0621 -13.42
153.0683 C12H9+ 2 153.0699 -10.11
154.0744 C12H10+ 1 154.0777 -21.15
155.0843 C12H11+ 2 155.0855 -8.08
156.055 C11H8O+ 2 156.057 -12.74
156.0913 C12H12+ 2 156.0934 -13.24
157.0636 C11H9O+ 2 157.0648 -7.58
157.0987 C12H13+ 2 157.1012 -15.95
158.0713 C11H10O+ 2 158.0726 -8.64
159.0794 C11H11O+ 2 159.0804 -6.29
159.115 C12H15+ 2 159.1168 -11.75
160.0845 C10[13]CH11O+ 1 160.0843 1.11
161.0939 C11H13O+ 2 161.0961 -13.47
163.1101 C11H15O+ 2 163.1117 -9.78
165.0687 C13H9+ 2 165.0699 -7.38
166.0749 C13H10+ 2 166.0777 -16.59
167.0842 C13H11+ 2 167.0855 -7.81
168.0544 C12H8O+ 2 168.057 -15.38
168.091 C13H12+ 2 168.0934 -14.08
169.0632 C12H9O+ 2 169.0648 -9.23
169.0997 C13H13+ 2 169.1012 -8.7
170.0702 C12H10O+ 2 170.0726 -14.15
171.0794 C12H11O+ 2 171.0804 -6.09
172.0832 C11[13]CH11O+ 1 172.0843 -6.74
173.0937 C12H13O+ 2 173.0961 -13.55
174.0986 C11[13]CH13O+ 1 174.1 -7.88
175.1109 C12H15O+ 2 175.1117 -4.55
176.1185 C12H16O+ 2 176.1196 -6.1
177.0659 C14H9+ 1 177.0699 -22.32
178.077 C14H10+ 2 178.0777 -3.98
179.0838 C14H11+ 2 179.0855 -9.62
180.0906 C14H12+ 2 180.0934 -15.25
181.0641 C13H9O+ 2 181.0648 -3.62
181.0993 C11H14FO+ 2 181.1023 -16.68
182.0711 C13H10O+ 2 182.0726 -8.15
182.1062 C10[13]CH14FO+ 1 182.1062 0.04
183.0796 C13H11O+ 2 183.0804 -4.49
183.1171 C14H15+ 2 183.1168 1.76
184.0865 C13H12O+ 2 184.0883 -9.44
185.0943 C13H13O+ 2 185.0961 -9.63
186.0988 C12[13]CH13O+ 1 186.1 -6.24
187.0733 C12H11O2+ 2 187.0754 -11.06
187.1108 C13H15O+ 2 187.1117 -5.04
189.0693 C15H9+ 2 189.0699 -3.26
189.088 C12H13O2+ 2 189.091 -16.08
190.0757 C15H10+ 2 190.0777 -10.39
191.0844 C15H11+ 2 191.0855 -5.83
192.0915 C15H12+ 2 192.0934 -9.67
193.0997 C15H13+ 2 193.1012 -7.59
194.0723 C14H10O+ 2 194.0726 -1.61
194.1066 C15H14+ 2 194.109 -12.46
195.0794 C14H11O+ 2 195.0804 -5.22
195.1142 C15H15+ 2 195.1168 -13.43
196.0862 C14H12O+ 2 196.0883 -10.64
196.1209 C14[13]CH15+ 1 196.1207 0.81
197.095 C14H13O+ 2 197.0961 -5.69
197.1277 C15H17+ 1 197.1325 -24.36
198.1 C13[13]CH13O+ 1 198.1 0.19
199.1116 C14H15O+ 2 199.1117 -0.58
202.077 C16H10+ 2 202.0777 -3.52
203.0842 C16H11+ 2 203.0855 -6.58
204.0906 C16H12+ 2 204.0934 -13.69
205.0619 C15H9O+ 2 205.0648 -13.94
205.1003 C16H13+ 2 205.1012 -4.15
206.0701 C15H10O+ 2 206.0726 -12.07
206.1064 C16H14+ 2 206.109 -12.65
207.0798 C15H11O+ 2 207.0804 -3.19
207.1158 C16H15+ 2 207.1168 -5.04
208.0872 C15H12O+ 2 208.0883 -4.97
208.1235 C15[13]CH15+ 1 208.1207 13.32
209.095 C15H13O+ 2 209.0961 -5.2
209.1314 C16H17+ 2 209.1325 -5.15
210.1007 C15H14O+ 2 210.1039 -15.17
211.1099 C15H15O+ 2 211.1117 -8.95
212.1171 C15H16O+ 2 212.1196 -11.65
213.094 C11H14FO3+ 2 213.0921 8.66
213.1276 C15H17O+ 2 213.1274 0.88
215.0841 C17H11+ 2 215.0855 -6.63
215.1068 C14H15O2+ 2 215.1067 0.6
216.0905 C17H12+ 2 216.0934 -13.17
217.0999 C17H13+ 2 217.1012 -5.84
218.0681 C16H10O+ 1 218.0726 -20.67
218.1068 C17H14+ 2 218.109 -9.98
219.0803 C16H11O+ 2 219.0804 -0.49
219.1157 C17H15+ 2 219.1168 -5.07
220.0871 C16H12O+ 2 220.0883 -5.1
220.1215 C17H16+ 2 220.1247 -14.48
221.0951 C16H13O+ 2 221.0961 -4.34
221.1308 C17H17+ 2 221.1325 -7.76
222.1027 C16H14O+ 2 222.1039 -5.27
223.1088 C16H15O+ 2 223.1117 -13.08
224.0817 C15H12O2+ 2 224.0832 -6.79
224.1177 C16H16O+ 2 224.1196 -8.46
225.0906 C15H13O2+ 2 225.091 -1.79
225.1239 C16H17O+ 2 225.1274 -15.41
226.1297 C15[13]CH17O+ 1 226.1313 -7.12
227.0832 C18H11+ 2 227.0855 -10.15
227.1078 C12H16FO3+ 2 227.1078 -0.15
229.1015 C18H13+ 3 229.1012 1.4
230.1065 C18H14+ 2 230.109 -11.03
231.0805 C17H11O+ 2 231.0804 0.39
231.1178 C15H16FO+ 3 231.118 -0.55
232.089 C14H13FO2+ 2 232.0894 -1.85
233.0946 C17H13O+ 2 233.0961 -6.53
233.1289 C18H17+ 2 233.1325 -15.27
234.103 C17H14O+ 2 234.1039 -4.05
234.1362 C18H18+ 2 234.1403 -17.69
235.1102 C17H15O+ 2 235.1117 -6.46
236.1161 C17H16O+ 2 236.1196 -14.55
237.1265 C17H17O+ 2 237.1274 -3.69
238.1279 C16[13]CH17O+ 1 238.1313 -14.38
239.142 C17H19O+ 2 239.143 -4.5
240.1467 C17H20O+ 2 240.1509 -17.17
241.0993 C19H13+ 2 241.1012 -7.95
242.1089 C19H14+ 3 242.109 -0.29
243.117 C19H15+ 3 243.1168 0.82
244.088 C18H12O+ 2 244.0883 -1.12
244.1234 C19H16+ 2 244.1247 -5.28
245.0951 C18H13O+ 2 245.0961 -4.11
245.1342 C16H18FO+ 3 245.1336 2.29
246.1039 C18H14O+ 2 246.1039 -0.02
246.1365 C19H18+ 2 246.1403 -15.29
247.1101 C18H15O+ 2 247.1117 -6.64
248.1173 C18H16O+ 2 248.1196 -8.98
249.1247 C15H18FO2+ 2 249.1285 -15.3
250.1324 C14[13]CH18FO2+ 1 250.1324 -0.25
251.1067 C17H15O2+ 2 251.1067 0.32
251.1411 C18H19O+ 2 251.143 -7.71
256.1261 C17H17FO+ 3 256.1258 1
257.0935 C19H13O+ 2 257.0961 -9.89
257.13 C20H17+ 2 257.1325 -9.78
258.1412 C17H19FO+ 3 258.1414 -0.87
259.111 C19H15O+ 2 259.1117 -2.87
259.1548 C13H23O5+ 2 259.154 3.17
260.1166 C19H16O+ 2 260.1196 -11.36
261.0873 C18H13O2+ 2 261.091 -14.35
261.0961 C15H14FO3+ 2 261.0921 15.01
261.1266 C19H17O+ 2 261.1274 -2.87
261.1601 C20H21+ 2 261.1638 -13.9
262.096 C18H14O2+ 2 262.0988 -10.92
262.1338 C19H18O+ 2 262.1352 -5.27
263.105 C18H15O2+ 2 263.1067 -6.3
263.1412 C19H19O+ 2 263.143 -6.83
264.113 C18H16O2+ 2 264.1145 -5.77
264.1467 C19H20O+ 2 264.1509 -15.66
271.1098 C20H15O+ 2 271.1117 -7.26
272.1174 C20H16O+ 2 272.1196 -7.8
273.1275 C20H17O+ 2 273.1274 0.49
274.1355 C20H18O+ 2 274.1352 1.07
275.1075 C16H16FO3+ 2 275.1078 -1.18
275.1413 C20H19O+ 2 275.143 -6.32
276.1492 C20H20O+ 2 276.1509 -6.18
277.1235 C16H18FO3+ 2 277.1234 0.19
277.1587 C20H21O+ 2 277.1587 -0.11
278.1619 C20H22O+ 2 278.1665 -16.59
279.1749 C20H23O+ 2 279.1743 1.88
283.1531 C15H23O5+ 3 283.154 -3.22
285.1301 C18H18FO2+ 2 285.1285 5.42
286.1323 C21H18O+ 2 286.1352 -10.02
287.1359 C14H20FO5+ 1 287.1289 24.12
289.1228 C20H17O2+ 2 289.1223 1.73
PK$NUM_PEAK: 199
PK$PEAK: m/z int. rel.int.
115.0534 2660 117
117.07 2196 96
119.084 2804 123
120.0879 468 20
121.0641 11580 510
122.0678 1312 57
123.0789 612 26
127.053 588 25
128.0614 5552 244
129.0683 3576 157
130.0758 1124 49
131.0484 996 43
131.0841 2896 127
132.0558 1728 76
132.0864 424 18
133.0633 1036 45
133.1002 1340 59
135.0799 2128 93
135.1167 348 15
136.0831 316 13
137.0938 428 18
139.0543 3640 160
140.0596 496 21
141.0685 2248 99
142.0759 2664 117
143.084 4720 208
144.0558 948 41
144.0881 928 40
145.0635 5548 244
145.1 3900 171
146.0714 1448 63
146.1037 488 21
147.0797 9864 434
147.117 756 33
148.0821 1196 52
149.023 476 20
149.0948 800 35
151.0753 472 20
152.06 1620 71
153.0683 1808 79
154.0744 1140 50
155.0843 2860 126
156.055 324 14
156.0913 1152 50
157.0636 1064 46
157.0987 2184 96
158.0713 3140 138
159.0794 6356 280
159.115 760 33
160.0845 1100 48
161.0939 2048 90
163.1101 904 39
165.0687 4696 207
166.0749 1720 75
167.0842 2600 114
168.0544 348 15
168.091 1196 52
169.0632 2904 128
169.0997 1916 84
170.0702 1348 59
171.0794 22660 999
172.0832 3680 162
173.0937 2716 119
174.0986 656 28
175.1109 720 31
176.1185 324 14
177.0659 396 17
178.077 2164 95
179.0838 4620 203
180.0906 1540 67
181.0641 2864 126
181.0993 2328 102
182.0711 2524 111
182.1062 480 21
183.0796 2500 110
183.1171 596 26
184.0865 1408 62
185.0943 3336 147
186.0988 392 17
187.0733 456 20
187.1108 560 24
189.0693 1500 66
189.088 372 16
190.0757 1544 68
191.0844 3692 162
192.0915 2468 108
193.0997 3004 132
194.0723 2144 94
194.1066 1776 78
195.0794 4668 205
195.1142 1940 85
196.0862 4076 179
196.1209 404 17
197.095 5740 253
197.1277 300 13
198.1 1372 60
199.1116 1208 53
202.077 704 31
203.0842 1420 62
204.0906 1292 56
205.0619 724 31
205.1003 2980 131
206.0701 780 34
206.1064 1296 57
207.0798 1932 85
207.1158 1516 66
208.0872 5844 257
208.1235 444 19
209.095 5724 252
209.1314 872 38
210.1007 3984 175
211.1099 3232 142
212.1171 1380 60
213.094 368 16
213.1276 612 26
215.0841 1048 46
215.1068 764 33
216.0905 1116 49
217.0999 1648 72
218.0681 496 21
218.1068 696 30
219.0803 1568 69
219.1157 1568 69
220.0871 2496 110
220.1215 704 31
221.0951 4136 182
221.1308 900 39
222.1027 9108 401
223.1088 4752 209
224.0817 308 13
224.1177 2636 116
225.0906 480 21
225.1239 1360 59
226.1297 324 14
227.0832 484 21
227.1078 328 14
229.1015 1192 52
230.1065 980 43
231.0805 628 27
231.1178 944 41
232.089 968 42
233.0946 2624 115
233.1289 464 20
234.103 4020 177
234.1362 352 15
235.1102 6528 287
236.1161 2132 93
237.1265 3020 133
238.1279 636 28
239.142 1316 58
240.1467 356 15
241.0993 444 19
242.1089 384 16
243.117 1276 56
244.088 484 21
244.1234 684 30
245.0951 2292 101
245.1342 680 29
246.1039 1684 74
246.1365 560 24
247.1101 4772 210
248.1173 3216 141
249.1247 2816 124
250.1324 712 31
251.1067 440 19
251.1411 656 28
256.1261 356 15
257.0935 364 16
257.13 384 16
258.1412 352 15
259.111 1228 54
259.1548 308 13
260.1166 1384 61
261.0873 308 13
261.0961 396 17
261.1266 2064 90
261.1601 412 18
262.096 456 20
262.1338 1944 85
263.105 416 18
263.1412 1960 86
264.113 388 17
264.1467 804 35
271.1098 1512 66
272.1174 996 43
273.1275 512 22
274.1355 808 35
275.1075 312 13
275.1413 504 22
276.1492 540 23
277.1235 332 14
277.1587 604 26
278.1619 312 13
279.1749 328 14
283.1531 300 13
285.1301 484 21
286.1323 744 32
287.1359 468 20
289.1228 360 15
//
