ACCESSION: MSBNK-Athens_Univ-AU282003
RECORD_TITLE: Paramethasone; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 8.507 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$FOCUSED_ION: BASE_PEAK 393.2069
MS$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: splash10-009j-0691000000-7c03d32843f6b66c4c45
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0533 C9H7+ 2 115.0542 -8.11
117.0688 C9H9+ 2 117.0699 -9.54
119.0849 C9H11+ 2 119.0855 -5.29
121.0641 C8H9O+ 2 121.0648 -5.64
121.0999 C9H13+ 2 121.1012 -10.28
122.0672 C7[13]CH9O+ 1 122.0687 -12.45
123.08 C8H11O+ 2 123.0804 -3.47
123.1165 C9H15+ 2 123.1168 -2.33
125.059 C7H9O2+ 2 125.0597 -5.72
125.0956 C8H13O+ 2 125.0961 -3.59
128.0607 C10H8+ 2 128.0621 -10.79
129.0688 C10H9+ 2 129.0699 -8.71
130.0773 C10H10+ 2 130.0777 -3.03
131.0849 C10H11+ 2 131.0855 -4.47
132.0555 C9H8O+ 2 132.057 -11.37
133.0637 C9H9O+ 2 133.0648 -7.9
133.1012 C10H13+ 2 133.1012 -0.06
135.0796 C9H11O+ 2 135.0804 -6.52
136.0825 C8[13]CH11O+ 1 136.0843 -13.64
137.0569 C8H9O2+ 1 137.0597 -20.28
137.0947 C9H13O+ 2 137.0961 -10.46
138.0999 C8[13]CH13O+ 1 138.1 -0.4
139.0747 C8H11O2+ 2 139.0754 -4.71
139.1105 C9H15O+ 2 139.1117 -8.6
141.0684 C11H9+ 2 141.0699 -10.68
142.0753 C11H10+ 2 142.0777 -16.89
143.0709 C4H12FO4+ 2 143.0714 -3.27
143.0843 C11H11+ 2 143.0855 -8.88
145.064 C10H9O+ 2 145.0648 -5.34
145.0998 C11H13+ 2 145.1012 -9.62
146.0702 C10H10O+ 2 146.0726 -16.42
147.0795 C10H11O+ 2 147.0804 -6.52
148.0828 C9[13]CH11O+ 1 148.0843 -10.29
149.0229 C8H5O3+ 2 149.0233 -2.79
149.095 C10H13O+ 2 149.0961 -7.15
150.0987 C9[13]CH13O+ 1 150.1 -8.8
151.0742 C9H11O2+ 2 151.0754 -7.87
151.1098 C10H15O+ 2 151.1117 -12.55
153.09 C9H13O2+ 2 153.091 -6.36
154.0926 C8[13]CH13O2+ 1 154.0949 -15.25
155.0829 C12H11+ 2 155.0855 -16.95
157.0647 C11H9O+ 2 157.0648 -0.28
157.0998 C12H13+ 2 157.1012 -8.85
158.0709 C11H10O+ 2 158.0726 -10.63
158.1053 C12H14+ 1 158.109 -23.48
159.0795 C11H11O+ 2 159.0804 -5.85
161.0596 C10H9O2+ 2 161.0597 -0.46
161.0951 C11H13O+ 2 161.0961 -5.87
162.0996 C10[13]CH13O+ 1 162.1 -2.16
163.0748 C10H11O2+ 2 163.0754 -3.23
163.1103 C11H15O+ 2 163.1117 -9.08
165.0686 C13H9+ 2 165.0699 -7.58
165.0891 C10H13O2+ 2 165.091 -11.36
167.0859 C13H11+ 2 167.0855 2.14
167.1059 C10H15O2+ 2 167.1067 -4.7
169.0634 C12H9O+ 2 169.0648 -8.22
169.0994 C13H13+ 2 169.1012 -10.5
170.0692 C12H10O+ 1 170.0726 -20.18
171.0798 C12H11O+ 2 171.0804 -3.97
171.1166 C13H15+ 2 171.1168 -1.28
172.0829 C11[13]CH11O+ 1 172.0843 -8.48
173.0953 C12H13O+ 2 173.0961 -4.38
174.098 C11[13]CH13O+ 1 174.1 -11.29
175.075 C11H11O2+ 2 175.0754 -2.1
175.1103 C12H15O+ 2 175.1117 -8.22
177.0901 C11H13O2+ 2 177.091 -4.9
178.0781 C14H10+ 2 178.0777 2.3
178.0936 C10[13]CH13O2+ 1 178.0949 -7.29
179.0849 C14H11+ 2 179.0855 -3.34
181.1019 C11H14FO+ 2 181.1023 -2.32
182.0709 C13H10O+ 2 182.0726 -9.27
183.0788 C13H11O+ 2 183.0804 -8.95
183.1158 C14H15+ 2 183.1168 -5.37
185.0952 C13H13O+ 2 185.0961 -4.84
186.0994 C12[13]CH13O+ 1 186.1 -3.08
187.0746 C12H11O2+ 2 187.0754 -3.85
187.1105 C13H15O+ 2 187.1117 -6.57
188.0777 C11[13]CH11O2+ 1 188.0793 -8.39
188.1147 C12[13]CH15O+ 1 188.1156 -5.06
189.0706 C12H10FO+ 2 189.071 -2.47
189.0901 C12H13O2+ 2 189.091 -4.95
189.1281 C10H18FO2+ 2 189.1285 -2.2
190.0941 C11[13]CH13O2+ 1 190.0949 -4.51
191.1053 C12H15O2+ 2 191.1067 -7.1
193.0834 C11H13O3+ 2 193.0859 -13.13
193.1011 C15H13+ 2 193.1012 -0.56
194.1087 C15H14+ 2 194.109 -1.36
195.0799 C14H11O+ 2 195.0804 -2.54
195.1012 C11H15O3+ 2 195.1016 -1.74
195.115 C12H16FO+ 2 195.118 -15.04
196.0888 C14H12O+ 2 196.0883 2.65
196.1233 C11[13]CH16FO+ 1 196.1219 7.21
197.0955 C14H13O+ 2 197.0961 -2.83
197.1303 C15H17+ 2 197.1325 -10.9
198.1016 C13[13]CH13O+ 1 198.1 7.92
199.0742 C13H11O2+ 2 199.0754 -5.59
199.1099 C14H15O+ 2 199.1117 -9.37
200.115 C13[13]CH15O+ 1 200.1156 -3.4
201.0883 C13H13O2+ 2 201.091 -13.45
201.1277 C14H17O+ 2 201.1274 1.7
203.1066 C13H15O2+ 2 203.1067 -0.36
204.0911 C16H12+ 2 204.0934 -11.16
205.1015 C16H13+ 2 205.1012 1.73
206.1055 C16H14+ 2 206.109 -16.99
207.1167 C16H15+ 2 207.1168 -0.77
208.0864 C15H12O+ 2 208.0883 -8.97
209.0958 C15H13O+ 2 209.0961 -1.16
209.1332 C16H17+ 3 209.1325 3.39
210.1029 C15H14O+ 2 210.1039 -4.91
210.1354 C15[13]CH17+ 1 210.1364 -4.83
211.1107 C15H15O+ 2 211.1117 -5.01
212.1162 C14[13]CH15O+ 1 212.1156 2.49
213.0907 C14H13O2+ 2 213.091 -1.57
213.1273 C15H17O+ 2 213.1274 -0.43
214.1288 C14[13]CH17O+ 1 214.1313 -11.75
215.1065 C14H15O2+ 2 215.1067 -0.86
215.1423 C15H19O+ 2 215.143 -3.66
216.1103 C13[13]CH15O2+ 1 216.1106 -1.11
217.1001 C17H13+ 2 217.1012 -4.73
218.1064 C17H14+ 2 218.109 -12.01
219.1168 C17H15+ 2 219.1168 -0.08
220.0885 C16H12O+ 2 220.0883 0.85
220.1217 C16[13]CH15+ 1 220.1207 4.33
221.0951 C16H13O+ 2 221.0961 -4.47
221.1341 C14H18FO+ 3 221.1336 2.04
222.1029 C16H14O+ 2 222.1039 -4.76
222.1366 C17H18+ 2 222.1403 -16.66
223.1108 C16H15O+ 2 223.1117 -4.09
224.1163 C16H16O+ 2 224.1196 -14.38
225.0917 C12H14FO3+ 2 225.0921 -1.96
225.1271 C16H17O+ 2 225.1274 -1.14
226.0966 C15H14O2+ 2 226.0988 -9.97
226.133 C15[13]CH17O+ 1 226.1313 7.43
227.1055 C15H15O2+ 2 227.1067 -5.26
227.1411 C16H19O+ 2 227.143 -8.45
228.1119 C15H16O2+ 2 228.1145 -11.44
228.146 C15[13]CH19O+ 1 228.1469 -4.26
229.1227 C15H17O2+ 2 229.1223 1.86
231.1131 C18H15+ 2 231.1168 -15.97
231.1204 C15H16FO+ 3 231.118 10.36
232.122 C18H16+ 2 232.1247 -11.34
233.0952 C17H13O+ 2 233.0961 -3.7
233.1299 C18H17+ 2 233.1325 -11.01
234.1023 C17H14O+ 2 234.1039 -6.93
235.1116 C17H15O+ 2 235.1117 -0.61
235.1482 C18H19+ 3 235.1481 0.25
236.1165 C16[13]CH15O+ 1 236.1156 3.65
236.1545 C18H20+ 2 236.156 -6.25
237.1269 C17H17O+ 2 237.1274 -2.02
237.1637 C18H21+ 2 237.1638 -0.42
238.0966 C16H14O2+ 2 238.0988 -9.22
238.1304 C16[13]CH17O+ 1 238.1313 -3.96
239.1046 C16H15O2+ 2 239.1067 -8.7
239.1421 C17H19O+ 2 239.143 -3.74
240.109 C16H16O2+ 1 240.1145 -22.69
240.1461 C16[13]CH19O+ 1 240.1469 -3.35
241.1213 C16H17O2+ 2 241.1223 -4.13
241.1573 C17H21O+ 2 241.1587 -5.7
242.1244 C16H18O2+ 1 242.1301 -23.82
244.1262 C16H17FO+ 3 244.1258 1.65
245.0959 C18H13O+ 2 245.0961 -0.72
245.1315 C19H17+ 2 245.1325 -3.95
246.103 C18H14O+ 2 246.1039 -3.9
246.138 C19H18+ 2 246.1403 -9.26
247.1111 C18H15O+ 2 247.1117 -2.59
247.1482 C19H19+ 3 247.1481 0.49
248.1177 C18H16O+ 2 248.1196 -7.49
248.1512 C19H20+ 2 248.156 -19.23
249.1261 C18H17O+ 2 249.1274 -5.25
249.164 C19H21+ 3 249.1638 0.71
250.1329 C17[13]CH17O+ 1 250.1313 6.24
250.1691 C19H22+ 2 250.1716 -10.03
251.1069 C17H15O2+ 2 251.1067 0.94
251.1424 C18H19O+ 2 251.143 -2.55
251.1791 C19H23+ 3 251.1794 -1.17
252.1503 C18H20O+ 2 252.1509 -2.08
253.1212 C17H17O2+ 2 253.1223 -4.34
253.1583 C18H21O+ 2 253.1587 -1.44
254.1251 C16[13]CH17O2+ 1 254.1262 -4.18
254.1616 C17[13]CH21O+ 1 254.1626 -3.87
255.1364 C17H19O2+ 2 255.138 -6.23
256.1397 C17H20O2+ 1 256.1458 -23.67
257.1322 C20H17+ 3 257.1325 -0.98
258.1395 C20H18+ 2 258.1403 -3.28
259.1089 C19H15O+ 2 259.1117 -10.93
259.1484 C20H19+ 3 259.1481 1
260.1172 C19H16O+ 2 260.1196 -9.18
261.1256 C19H17O+ 2 261.1274 -7.01
261.1621 C20H21+ 2 261.1638 -6.47
262.1345 C19H18O+ 2 262.1352 -2.62
262.1663 C19[13]CH21+ 1 262.1677 -5.44
263.1067 C18H15O2+ 2 263.1067 0.03
263.1423 C19H19O+ 2 263.143 -2.98
263.1798 C20H23+ 3 263.1794 1.51
264.1132 C18H16O2+ 2 264.1145 -4.87
264.1482 C18[13]CH19O+ 1 264.1469 4.65
265.1228 C18H17O2+ 2 265.1223 1.7
265.157 C19H21O+ 2 265.1587 -6.51
266.1626 C18[13]CH21O+ 1 266.1626 0.18
267.1369 C18H19O2+ 2 267.138 -3.99
267.1733 C19H23O+ 2 267.1743 -3.77
268.1405 C17[13]CH19O2+ 1 268.1419 -4.96
269.1509 C18H21O2+ 2 269.1536 -10.06
271.1102 C20H15O+ 2 271.1117 -5.83
271.1517 C14H23O5+ 3 271.154 -8.51
272.1179 C20H16O+ 2 272.1196 -6.07
273.1274 C20H17O+ 2 273.1274 -0.07
273.1637 C21H21+ 3 273.1638 -0.36
274.1345 C20H18O+ 2 274.1352 -2.44
274.167 C21H22+ 2 274.1716 -16.75
275.1433 C20H19O+ 2 275.143 0.94
276.1489 C20H20O+ 2 276.1509 -7.24
277.1217 C19H17O2+ 2 277.1223 -2.27
277.1586 C20H21O+ 2 277.1587 -0.21
278.1653 C20H22O+ 2 278.1665 -4.47
279.1383 C16H20FO3+ 2 279.1391 -2.9
279.1739 C20H23O+ 2 279.1743 -1.62
280.1437 C15[13]CH20FO3+ 1 280.143 2.37
280.1777 C19[13]CH23O+ 1 280.1782 -2.02
281.1538 C19H21O2+ 2 281.1536 0.78
281.1895 C20H25O+ 2 281.19 -1.88
282.1572 C18[13]CH21O2+ 1 282.1575 -1.04
282.1942 C20H26O+ 2 282.1978 -12.85
284.1557 C22H20+ 3 284.156 -0.73
286.135 C18H19FO2+ 2 286.1364 -4.63
287.1421 C17[13]CH19FO2+ 1 287.1403 6.49
288.143 C14H21FO5+ 1 288.1368 21.57
289.1212 C20H17O2+ 2 289.1223 -3.89
289.1577 C18H22FO2+ 2 289.1598 -7.29
290.1308 C17H19FO3+ 2 290.1313 -1.46
290.1648 C17[13]CH22FO2+ 1 290.1637 3.81
291.1384 C20H19O2+ 2 291.138 1.57
291.1739 C21H23O+ 2 291.1743 -1.68
292.1417 C20H20O2+ 2 292.1458 -13.84
292.1778 C20[13]CH23O+ 1 292.1782 -1.36
293.1531 C20H21O2+ 2 293.1536 -1.72
293.1849 C19[13]C2H23O+ 1 293.1816 11.15
294.1556 C20H22O2+ 2 294.1614 -19.74
295.1337 C16H20FO4+ 2 295.134 -1.01
295.1689 C20H23O2+ 2 295.1693 -1.11
296.1765 C20H24O2+ 2 296.1771 -2.04
297.1838 C20H25O2+ 2 297.1849 -3.77
298.188 C19[13]CH25O2+ 1 298.1888 -2.84
301.1579 C22H21O+ 2 301.1587 -2.73
302.1613 C21[13]CH21O+ 1 302.1626 -4.27
304.1455 C21H20O2+ 2 304.1458 -1.06
306.1651 C18H23FO3+ 2 306.1626 8.1
307.168 C21H23O2+ 2 307.1693 -4.17
308.1733 C20[13]CH23O2+ 1 308.1732 0.37
309.184 C21H25O2+ 2 309.1849 -2.91
310.1853 C20[13]CH25O2+ 1 310.1888 -11.45
311.1645 C20H23O3+ 2 311.1642 0.93
312.1679 C20H24O3+ 2 312.172 -13.07
319.1684 C22H23O2+ 2 319.1693 -2.68
320.1702 C21[13]CH23O2+ 1 320.1732 -9.32
325.1789 C21H25O3+ 2 325.1798 -2.77
326.1825 C20[13]CH25O3+ 1 326.1837 -3.82
327.1967 C18H28FO4+ 2 327.1966 0.19
337.1795 C22H25O3+ 2 337.1798 -1.03
338.1838 C21[13]CH25O3+ 1 338.1837 0.37
355.1894 C19H28FO5+ 2 355.1915 -6.12
356.197 C18[13]CH28FO5+ 1 356.1954 4.48
PK$NUM_PEAK: 262
PK$PEAK: m/z int. rel.int.
115.0533 664 21
117.0688 412 13
119.0849 2196 71
121.0641 6116 199
121.0999 1348 43
122.0672 556 18
123.08 1924 62
123.1165 360 11
125.059 1440 46
125.0956 504 16
128.0607 816 26
129.0688 712 23
130.0773 408 13
131.0849 3288 107
132.0555 620 20
133.0637 2256 73
133.1012 2024 65
135.0796 8884 289
136.0825 736 23
137.0569 720 23
137.0947 2500 81
138.0999 304 9
139.0747 532 17
139.1105 432 14
141.0684 836 27
142.0753 372 12
143.0709 400 13
143.0843 2284 74
145.064 2244 73
145.0998 1812 58
146.0702 652 21
147.0795 30684 999
148.0828 3288 107
149.0229 816 26
149.095 4528 147
150.0987 520 16
151.0742 1680 54
151.1098 484 15
153.09 4556 148
154.0926 476 15
155.0829 584 19
157.0647 444 14
157.0998 1364 44
158.0709 980 31
158.1053 380 12
159.0795 8196 266
161.0596 412 13
161.0951 6868 223
162.0996 1140 37
163.0748 1616 52
163.1103 540 17
165.0686 416 13
165.0891 928 30
167.0859 396 12
167.1059 2176 70
169.0634 844 27
169.0994 716 23
170.0692 380 12
171.0798 16000 520
171.1166 1324 43
172.0829 2608 84
173.0953 9400 306
174.098 1520 49
175.075 940 30
175.1103 1604 52
177.0901 2968 96
178.0781 372 12
178.0936 480 15
179.0849 660 21
181.1019 680 22
182.0709 300 9
183.0788 1068 34
183.1158 340 11
185.0952 9352 304
186.0994 1184 38
187.0746 4672 152
187.1105 5028 163
188.0777 836 27
188.1147 1000 32
189.0706 384 12
189.0901 1284 41
189.1281 560 18
190.0941 312 10
191.1053 304 9
193.0834 492 16
193.1011 804 26
194.1087 384 12
195.0799 752 24
195.1012 496 16
195.115 1216 39
196.0888 1020 33
196.1233 332 10
197.0955 5236 170
197.1303 560 18
198.1016 1088 35
199.0742 632 20
199.1099 3800 123
200.115 472 15
201.0883 932 30
201.1277 860 27
203.1066 1036 33
204.0911 520 16
205.1015 752 24
206.1055 316 10
207.1167 684 22
208.0864 876 28
209.0958 3416 111
209.1332 1644 53
210.1029 2080 67
210.1354 404 13
211.1107 10996 358
212.1162 2728 88
213.0907 1328 43
213.1273 5752 187
214.1288 1152 37
215.1065 4520 147
215.1423 556 18
216.1103 1088 35
217.1001 408 13
218.1064 368 11
219.1168 1644 53
220.0885 344 11
220.1217 416 13
221.0951 2884 93
221.1341 872 28
222.1029 3048 99
222.1366 408 13
223.1108 7540 245
224.1163 2376 77
225.0917 400 13
225.1271 4132 134
226.0966 404 13
226.133 1168 38
227.1055 1244 40
227.1411 2268 73
228.1119 376 12
228.146 652 21
229.1227 304 9
231.1131 456 14
231.1204 532 17
232.122 300 9
233.0952 568 18
233.1299 472 15
234.1023 856 27
235.1116 5936 193
235.1482 896 29
236.1165 1732 56
236.1545 376 12
237.1269 16820 547
237.1637 960 31
238.0966 396 12
238.1304 3672 119
239.1046 2036 66
239.1421 9804 319
240.109 684 22
240.1461 2212 72
241.1213 1720 55
241.1573 448 14
242.1244 524 17
244.1262 348 11
245.0959 492 16
245.1315 664 21
246.103 468 15
246.138 452 14
247.1111 788 25
247.1482 516 16
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355.1894 4172 135
356.197 1016 33
//
