ACCESSION: MSBNK-Athens_Univ-AU282002
RECORD_TITLE: Paramethasone; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 8.690 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$FOCUSED_ION: BASE_PEAK 435.2174
MS$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: splash10-002r-0493000000-ab3762bd3d16f0709021
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0856 C9H11+ 2 119.0855 0.41
121.0641 C8H9O+ 2 121.0648 -6.01
121.0994 C9H13+ 2 121.1012 -14.53
122.0679 C7[13]CH9O+ 1 122.0687 -6.21
123.08 C8H11O+ 2 123.0804 -3.38
125.0577 C7H9O2+ 1 125.0597 -16.21
131.0853 C10H11+ 2 131.0855 -1.98
133.0653 C9H9O+ 2 133.0648 3.97
133.1007 C10H13+ 2 133.1012 -3.77
135.0793 C9H11O+ 2 135.0804 -8.65
135.1162 C10H15+ 2 135.1168 -4.89
136.0824 C8[13]CH11O+ 1 136.0843 -13.97
137.0949 C9H13O+ 2 137.0961 -8.54
139.0543 C11H7+ 2 139.0542 0.74
139.0748 C8H11O2+ 2 139.0754 -3.85
141.0912 C8H13O2+ 2 141.091 1.29
143.0845 C11H11+ 2 143.0855 -7.15
145.063 C10H9O+ 2 145.0648 -12.19
145.0995 C11H13+ 2 145.1012 -11.64
147.0792 C10H11O+ 2 147.0804 -8.56
147.1157 C11H15+ 2 147.1168 -7.68
149.0229 C8H5O3+ 2 149.0233 -2.98
149.0948 C10H13O+ 2 149.0961 -8.92
151.0735 C9H11O2+ 2 151.0754 -12.52
151.1105 C10H15O+ 2 151.1117 -8.51
153.0893 C9H13O2+ 2 153.091 -11.14
155.0672 C8H11O3+ 1 155.0703 -19.69
155.0825 C12H11+ 1 155.0855 -19.79
157.0999 C12H13+ 2 157.1012 -7.96
159.0797 C11H11O+ 2 159.0804 -4.87
159.1168 C12H15+ 2 159.1168 0.11
160.0845 C11H12O+ 1 160.0883 -23.42
161.0611 C7H10FO3+ 2 161.0608 1.57
161.095 C11H13O+ 2 161.0961 -6.53
163.0742 C10H11O2+ 2 163.0754 -6.98
163.1102 C11H15O+ 2 163.1117 -9.66
164.1123 C10[13]CH15O+ 1 164.1156 -20.62
165.0704 C13H9+ 2 165.0699 3.19
165.0906 C10H13O2+ 2 165.091 -2.44
167.1057 C10H15O2+ 2 167.1067 -5.98
169.0846 C9H13O3+ 2 169.0859 -7.59
171.0791 C12H11O+ 2 171.0804 -8.13
172.083 C11[13]CH11O+ 1 172.0843 -7.59
173.0945 C12H13O+ 2 173.0961 -9
174.0986 C11[13]CH13O+ 1 174.1 -8.27
175.0757 C11H11O2+ 2 175.0754 1.9
175.1095 C12H15O+ 2 175.1117 -12.98
177.0889 C11H13O2+ 2 177.091 -12.1
177.1259 C12H17O+ 2 177.1274 -8.26
179.0848 C14H11+ 2 179.0855 -4.25
179.1054 C11H15O2+ 2 179.1067 -7.15
180.111 C10[13]CH15O2+ 1 180.1106 2.18
181.0991 C14H13+ 2 181.1012 -11.43
181.1213 C11H17O2+ 2 181.1223 -5.28
183.0785 C13H11O+ 2 183.0804 -10.7
183.1166 C14H15+ 2 183.1168 -1.39
185.0951 C13H13O+ 2 185.0961 -5.48
186.0982 C12[13]CH13O+ 1 186.1 -9.64
187.0745 C12H11O2+ 2 187.0754 -4.44
187.111 C13H15O+ 2 187.1117 -4
189.0889 C12H13O2+ 2 189.091 -11.01
189.1265 C13H17O+ 2 189.1274 -4.66
191.0853 C15H11+ 2 191.0855 -1.08
191.1056 C12H15O2+ 2 191.1067 -5.38
192.1112 C12H16O2+ 2 192.1145 -16.85
193.1005 C15H13+ 2 193.1012 -3.56
193.1232 C9H18FO3+ 2 193.1234 -1.46
195.0812 C11H12FO2+ 2 195.0816 -1.75
195.1007 C11H15O3+ 2 195.1016 -4.53
197.0946 C14H13O+ 2 197.0961 -7.7
198.0974 C13[13]CH13O+ 1 198.1 -13.1
198.1092 C11H15FO2+ 1 198.1051 20.8
199.0749 C13H11O2+ 2 199.0754 -2.54
199.111 C14H15O+ 2 199.1117 -3.76
200.1148 C13[13]CH15O+ 1 200.1156 -4.05
201.1248 C14H17O+ 2 201.1274 -12.73
203.1048 C13H15O2+ 2 203.1067 -8.92
205.1199 C13H17O2+ 2 205.1223 -11.63
208.0846 C15H12O+ 2 208.0883 -17.7
209.0949 C15H13O+ 2 209.0961 -5.65
209.1167 C12H17O3+ 2 209.1172 -2.67
209.1381 C9H21O5+ 2 209.1384 -1.33
210.1024 C15H14O+ 2 210.1039 -7.16
211.1114 C15H15O+ 2 211.1117 -1.68
212.1151 C14[13]CH15O+ 1 212.1156 -2.64
213.09 C14H13O2+ 2 213.091 -4.77
213.1254 C15H17O+ 2 213.1274 -9.13
215.1068 C14H15O2+ 2 215.1067 0.89
216.1094 C14H16O2+ 1 216.1145 -23.58
217.1006 C17H13+ 2 217.1012 -2.61
217.1251 C11H18FO3+ 2 217.1234 7.7
219.1157 C17H15+ 2 219.1168 -5
219.1375 C14H19O2+ 2 219.138 -2.21
220.1217 C17H16+ 2 220.1247 -13.57
221.0945 C16H13O+ 2 221.0961 -7.41
221.1172 C13H17O3+ 2 221.1172 -0.01
222.1017 C16H14O+ 2 222.1039 -9.97
223.1101 C16H15O+ 2 223.1117 -7.4
224.1152 C15[13]CH15O+ 1 224.1156 -1.93
225.0928 C12H14FO3+ 2 225.0921 2.87
225.1253 C16H17O+ 2 225.1274 -9.28
226.129 C15[13]CH17O+ 1 226.1313 -10.31
227.1055 C15H15O2+ 2 227.1067 -5.3
227.1405 C16H19O+ 2 227.143 -11.32
228.109 C15H16O2+ 1 228.1145 -23.88
229.1221 C15H17O2+ 2 229.1223 -0.82
229.1582 C16H21O+ 2 229.1587 -2.11
231.1158 C18H15+ 2 231.1168 -4.31
233.1325 C18H17+ 2 233.1325 0.02
235.1105 C17H15O+ 2 235.1117 -5.28
236.1158 C16[13]CH15O+ 1 236.1156 0.8
237.1268 C17H17O+ 2 237.1274 -2.4
238.1305 C16[13]CH17O+ 1 238.1313 -3.23
239.1415 C17H19O+ 2 239.143 -6.56
240.1454 C16[13]CH19O+ 1 240.1469 -6.59
241.1239 C13H18FO3+ 2 241.1234 1.84
241.1554 C17H21O+ 2 241.1587 -13.48
243.1014 C15H15O3+ 2 243.1016 -0.8
245.1306 C19H17+ 2 245.1325 -7.48
247.1117 C18H15O+ 2 247.1117 -0.13
248.1173 C18H16O+ 2 248.1196 -9.32
249.1274 C15H18FO2+ 2 249.1285 -4.64
249.1609 C19H21+ 2 249.1638 -11.52
250.1347 C14[13]CH18FO2+ 1 250.1324 9.16
251.1063 C17H15O2+ 2 251.1067 -1.61
251.1422 C18H19O+ 2 251.143 -3.33
252.1447 C17[13]CH19O+ 1 252.1469 -8.71
253.1232 C14H18FO3+ 2 253.1234 -1.15
253.1574 C18H21O+ 2 253.1587 -4.98
255.1386 C14H20FO3+ 2 255.1391 -2.13
256.1411 C17H20O2+ 2 256.1458 -18.12
257.1351 C17H18FO+ 3 257.1336 5.9
258.1404 C20H18+ 3 258.1403 0.48
259.1135 C16H16FO2+ 2 259.1129 2.2
259.1496 C17H20FO+ 3 259.1493 1.35
260.1199 C19H16O+ 2 260.1196 1.34
261.1259 C19H17O+ 2 261.1274 -5.62
261.1619 C20H21+ 2 261.1638 -7.3
262.1309 C19H18O+ 2 262.1352 -16.31
263.1075 C15H16FO3+ 2 263.1078 -1.09
263.142 C19H19O+ 2 263.143 -3.87
264.1447 C18[13]CH19O+ 1 264.1469 -8.67
265.1224 C18H17O2+ 2 265.1223 0.25
265.1591 C19H21O+ 2 265.1587 1.51
266.1608 C19H22O+ 1 266.1665 -21.63
267.1377 C18H19O2+ 2 267.138 -0.79
267.173 C19H23O+ 2 267.1743 -5.01
268.1384 C17[13]CH19O2+ 1 268.1419 -12.85
268.1756 C19H24O+ 1 268.1822 -24.35
269.1172 C17H17O3+ 2 269.1172 -0.02
271.1455 C21H19+ 2 271.1481 -9.64
272.1166 C20H16O+ 2 272.1196 -10.89
273.1266 C20H17O+ 2 273.1274 -3.04
273.1608 C21H21+ 2 273.1638 -10.75
275.1415 C20H19O+ 2 275.143 -5.72
275.1647 C17H23O3+ 2 275.1642 1.86
276.1476 C20H20O+ 2 276.1509 -11.96
277.1221 C19H17O2+ 2 277.1223 -0.59
277.1577 C20H21O+ 2 277.1587 -3.45
278.1242 C18[13]CH17O2+ 1 278.1262 -7.34
278.1625 C19[13]CH21O+ 1 278.1626 -0.28
279.1381 C19H19O2+ 2 279.138 0.36
279.1735 C20H23O+ 2 279.1743 -3.1
280.1772 C19[13]CH23O+ 1 280.1782 -3.86
281.1208 C15H18FO4+ 2 281.1184 8.75
281.1536 C19H21O2+ 2 281.1536 -0.15
281.1886 C20H25O+ 2 281.19 -4.94
286.1357 C21H18O+ 2 286.1352 1.74
287.1388 C20[13]CH18O+ 1 287.1391 -0.94
289.1602 C21H21O+ 2 289.1587 5.15
290.161 C20[13]CH21O+ 1 290.1626 -5.64
291.1394 C17H20FO3+ 2 291.1391 0.9
291.1738 C21H23O+ 2 291.1743 -1.99
292.1779 C20[13]CH23O+ 1 292.1782 -1.34
293.1516 C20H21O2+ 2 293.1536 -6.71
293.1791 C19[13]C2H23O+ 1 293.1816 -8.49
294.1578 C19[13]CH21O2+ 1 294.1575 0.92
295.1333 C19H19O3+ 2 295.1329 1.42
295.1685 C20H23O2+ 2 295.1693 -2.45
296.1753 C20H24O2+ 2 296.1771 -5.92
297.1828 C20H25O2+ 2 297.1849 -7.04
298.1664 C20H23FO+ 1 298.1727 -21.22
298.1888 C20H26O2+ 2 298.1927 -13.07
299.1795 C16H27O5+ 2 299.1853 -19.29
300.1889 C15[13]CH27O5+ 1 300.1892 -1.17
301.1588 C22H21O+ 2 301.1587 0.34
302.1602 C21[13]CH21O+ 1 302.1626 -7.82
303.1665 C20[13]C2H21O+ 1 303.1659 1.84
304.1478 C18H21FO3+ 2 304.1469 3.03
307.1682 C21H23O2+ 2 307.1693 -3.44
308.1706 C20[13]CH23O2+ 1 308.1732 -8.26
309.1854 C21H25O2+ 2 309.1849 1.57
310.1886 C20[13]CH25O2+ 1 310.1888 -0.62
311.1909 C17H27O5+ 1 311.1853 18.07
315.1726 C20H24FO2+ 1 315.1755 -9.23
315.1989 C17H28FO4+ 2 315.1966 7.11
317.1924 C20H26FO2+ 1 317.1911 3.89
319.1693 C22H23O2+ 2 319.1693 0.23
320.1726 C21[13]CH23O2+ 1 320.1732 -1.69
321.1758 C18H25O5+ 1 321.1697 19.14
325.1802 C21H25O3+ 2 325.1798 1.12
326.1843 C20[13]CH25O3+ 1 326.1837 1.87
327.1961 C18H28FO4+ 2 327.1966 -1.61
328.2004 C17[13]CH28FO4+ 1 328.2005 -0.41
329.154 C20H22FO3+ 1 329.1547 -2.13
329.1911 C21H26FO2+ 1 329.1911 0.04
337.1794 C22H25O3+ 2 337.1798 -1.29
338.1823 C21[13]CH25O3+ 1 338.1837 -4.27
339.1795 C22H24FO2+ 1 339.1755 11.98
340.1763 C22H25FO2+ 2 340.1833 -20.57
345.1876 C21H26FO3+ 1 345.186 4.5
355.1899 C22H27O4+ 2 355.1904 -1.46
356.1929 C21[13]CH27O4+ 1 356.1943 -3.96
357.1896 C22H26FO3+ 1 357.186 9.81
358.1858 C22H27FO3+ 2 358.1939 -22.46
358.1956 C22H27FO3+ 1 358.1939 4.79
373.1988 C22H29O5+ 1 373.201 -5.67
375.1955 C22H28FO4+ 1 375.1966 -3.07
376.2001 C21[13]CH28FO4+ 1 376.2005 -1.04
393.2084 C22H30FO5+ 1 393.2072 3.2
PK$NUM_PEAK: 220
PK$PEAK: m/z int. rel.int.
119.0856 556 34
121.0641 4096 252
121.0994 692 42
122.0679 468 28
123.08 500 30
125.0577 436 26
131.0853 672 41
133.0653 316 19
133.1007 928 57
135.0793 2932 180
135.1162 360 22
136.0824 492 30
137.0949 724 44
139.0543 416 25
139.0748 752 46
141.0912 340 20
143.0845 616 37
145.063 1560 96
145.0995 1444 88
147.0792 7308 449
147.1157 748 46
149.0229 716 44
149.0948 1488 91
151.0735 940 57
151.1105 580 35
153.0893 1560 96
155.0672 308 18
155.0825 324 19
157.0999 1248 76
159.0797 2248 138
159.1168 324 19
160.0845 572 35
161.0611 404 24
161.095 2848 175
163.0742 1012 62
163.1102 1992 122
164.1123 328 20
165.0704 544 33
165.0906 868 53
167.1057 572 35
169.0846 356 21
171.0791 16224 999
172.083 2200 135
173.0945 3136 193
174.0986 620 38
175.0757 528 32
175.1095 1128 69
177.0889 1976 121
177.1259 312 19
179.0848 332 20
179.1054 1840 113
180.111 304 18
181.0991 324 19
181.1213 456 28
183.0785 624 38
183.1166 464 28
185.0951 3936 242
186.0982 492 30
187.0745 748 46
187.111 1556 95
189.0889 452 27
189.1265 628 38
191.0853 1300 80
191.1056 1464 90
192.1112 388 23
193.1005 428 26
193.1232 868 53
195.0812 536 33
195.1007 1016 62
197.0946 5772 355
198.0974 1056 65
198.1092 336 20
199.0749 396 24
199.111 2220 136
200.1148 348 21
201.1248 740 45
203.1048 1540 94
205.1199 368 22
208.0846 436 26
209.0949 2124 130
209.1167 324 19
209.1381 372 22
210.1024 560 34
211.1114 5180 318
212.1151 1196 73
213.09 1968 121
213.1254 1192 73
215.1068 2928 180
216.1094 768 47
217.1006 748 46
217.1251 444 27
219.1157 616 37
219.1375 364 22
220.1217 400 24
221.0945 1712 105
221.1172 1656 101
222.1017 1356 83
223.1101 7948 489
224.1152 2016 124
225.0928 604 37
225.1253 3580 220
226.129 864 53
227.1055 896 55
227.1405 852 52
228.109 332 20
229.1221 528 32
229.1582 412 25
231.1158 460 28
233.1325 316 19
235.1105 8188 504
236.1158 1604 98
237.1268 15492 953
238.1305 3332 205
239.1415 11412 702
240.1454 2924 180
241.1239 488 30
241.1554 348 21
243.1014 388 23
245.1306 460 28
247.1117 1028 63
248.1173 672 41
249.1274 3576 220
249.1609 380 23
250.1347 476 29
251.1063 976 60
251.1422 2412 148
252.1447 340 20
253.1232 1252 77
253.1574 828 50
255.1386 948 58
256.1411 376 23
257.1351 404 24
258.1404 328 20
259.1135 736 45
259.1496 676 41
260.1199 612 37
261.1259 2816 173
261.1619 860 52
262.1309 1284 79
263.1075 584 35
263.142 5364 330
264.1447 1536 94
265.1224 612 37
265.1591 1388 85
266.1608 544 33
267.1377 2444 150
267.173 812 49
268.1384 460 28
268.1756 368 22
269.1172 360 22
271.1455 316 19
272.1166 520 32
273.1266 636 39
273.1608 720 44
275.1415 4988 307
275.1647 356 21
276.1476 2224 136
277.1221 1536 94
277.1577 11740 722
278.1242 432 26
278.1625 4024 247
279.1381 1052 64
279.1735 15216 936
280.1772 3396 209
281.1208 348 21
281.1536 1084 66
281.1886 796 49
286.1357 1124 69
287.1388 360 22
289.1602 2700 166
290.161 804 49
291.1394 732 45
291.1738 10300 634
292.1779 2536 156
293.1516 1184 72
293.1791 336 20
294.1578 448 27
295.1333 568 34
295.1685 3064 188
296.1753 1836 113
297.1828 3928 241
298.1664 448 27
298.1888 1396 85
299.1795 1476 90
300.1889 320 19
301.1588 6852 421
302.1602 1900 116
303.1665 300 18
304.1478 404 24
307.1682 3108 191
308.1706 660 40
309.1854 4040 248
310.1886 1364 83
311.1909 304 18
315.1726 452 27
315.1989 500 30
317.1924 484 29
319.1693 12032 740
320.1726 2504 154
321.1758 524 32
325.1802 1572 96
326.1843 440 27
327.1961 1808 111
328.2004 528 32
329.154 300 18
329.1911 308 18
337.1794 13548 834
338.1823 3804 234
339.1795 720 44
340.1763 428 26
345.1876 576 35
355.1899 10656 656
356.1929 2444 150
357.1896 968 59
358.1858 388 23
358.1956 500 30
373.1988 660 40
375.1955 4760 293
376.2001 1560 96
393.2084 1368 84
//
