ACCESSION: MSBNK-Athens_Univ-AU281002
RECORD_TITLE: 6a_Methylprednisolone; 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 2810
CH$NAME: 6a_Methylprednisolone
CH$NAME: Methylprednisolone
CH$NAME: (6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H30O5
CH$EXACT_MASS: 374.2093241
CH$SMILES: [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C
CH$IUPAC: InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1
CH$LINK: CAS
83-43-2
CH$LINK: CHEBI
6888
CH$LINK: KEGG
D00407
CH$LINK: LIPIDMAPS
LMST02030178
CH$LINK: PUBCHEM
CID:6741
CH$LINK: INCHIKEY
VHRSUDSXCMQTMA-PJHHCJLFSA-N
CH$LINK: CHEMSPIDER
6485
CH$LINK: COMPTOX
DTXSID7023300
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 8.699 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$FOCUSED_ION: BASE_PEAK 375.2161
MS$FOCUSED_ION: PRECURSOR_M/Z 375.2166
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: splash10-0ly9-0695000000-237ecc8a492651ac483d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0857 C9H11+ 1 119.0855 1.72
121.0639 C8H9O+ 1 121.0648 -7.66
121.103 C9H13+ 1 121.1012 14.96
123.0787 C8H11O+ 1 123.0804 -14.31
125.06 C7H9O2+ 1 125.0597 2.18
129.0712 C10H9+ 1 129.0699 9.91
131.0832 C10H11+ 1 131.0855 -17.89
133.0636 C9H9O+ 1 133.0648 -9.02
133.1006 C10H13+ 1 133.1012 -4.35
135.0795 C9H11O+ 1 135.0804 -6.91
136.0831 C8[13]CH11O+ 1 136.0843 -9.13
137.0587 C8H9O2+ 1 137.0597 -7.58
137.0962 C9H13O+ 1 137.0961 1.12
139.0742 C8H11O2+ 1 139.0754 -8.48
143.0856 C11H11+ 1 143.0855 0.62
145.0637 C10H9O+ 1 145.0648 -7.59
145.101 C11H13+ 1 145.1012 -1.36
147.0794 C10H11O+ 1 147.0804 -6.84
147.1152 C11H15+ 1 147.1168 -10.88
149.0953 C10H13O+ 1 149.0961 -5.25
150.0976 C9[13]CH13O+ 1 150.1 -15.85
151.0737 C9H11O2+ 1 151.0754 -11.28
153.0895 C9H13O2+ 1 153.091 -9.6
155.0707 C8H11O3+ 1 155.0703 2.96
157.0841 C8H13O3+ 1 157.0859 -11.33
157.1015 C12H13+ 1 157.1012 1.77
159.0792 C11H11O+ 1 159.0804 -7.76
159.1139 C12H15+ 1 159.1168 -18.54
160.0823 C10[13]CH11O+ 1 160.0843 -12.61
161.095 C11H13O+ 1 161.0961 -6.79
162.0988 C10[13]CH13O+ 1 162.1 -7.68
163.111 C11H15O+ 1 163.1117 -4.41
165.0901 C10H13O2+ 1 165.091 -5.23
166.0933 C9[13]CH13O2+ 1 166.0949 -9.6
167.1061 C10H15O2+ 1 167.1067 -3.07
169.0989 C13H13+ 1 169.1012 -13.27
171.0801 C12H11O+ 1 171.0804 -2.17
171.1162 C13H15+ 1 171.1168 -3.6
173.0954 C12H13O+ 1 173.0961 -4.26
173.1323 C13H17+ 1 173.1325 -1.22
174.098 C11[13]CH13O+ 1 174.1 -11.17
175.0755 C11H11O2+ 1 175.0754 1.11
175.1103 C12H15O+ 1 175.1117 -8.24
176.1147 C11[13]CH15O+ 1 176.1156 -5.65
177.09 C11H13O2+ 1 177.091 -5.5
177.1252 C12H17O+ 1 177.1274 -12.51
179.1058 C11H15O2+ 1 179.1067 -4.58
183.1002 C10H15O3+ 1 183.1016 -7.33
185.0949 C13H13O+ 1 185.0961 -6.42
186.0992 C12[13]CH13O+ 1 186.1 -4.03
187.1109 C13H15O+ 1 187.1117 -4.48
188.1136 C12[13]CH15O+ 1 188.1156 -11.09
189.0892 C12H13O2+ 1 189.091 -9.38
189.1269 C13H17O+ 1 189.1274 -2.39
190.0948 C11[13]CH13O2+ 1 190.0949 -0.8
191.1064 C12H15O2+ 1 191.1067 -1.17
191.1448 C13H19O+ 1 191.143 9.28
193.1196 C12H17O2+ 1 193.1223 -14.12
195.117 C15H15+ 1 195.1168 1.02
197.0963 C14H13O+ 1 197.0961 1.05
199.1114 C14H15O+ 1 199.1117 -1.91
200.1169 C13[13]CH15O+ 1 200.1156 6.34
201.0903 C13H13O2+ 1 201.091 -3.7
201.1267 C14H17O+ 1 201.1274 -3.48
202.1328 C13[13]CH17O+ 1 202.1313 7.47
203.1043 C13H15O2+ 1 203.1067 -11.39
203.1412 C14H19O+ 1 203.143 -8.97
205.1207 C13H17O2+ 1 205.1223 -7.76
209.0955 C15H13O+ 1 209.0961 -3
210.1004 C15H14O+ 1 210.1039 -16.62
211.111 C15H15O+ 1 211.1117 -3.5
212.1151 C14[13]CH15O+ 1 212.1156 -2.79
213.0921 C14H13O2+ 1 213.091 5.27
213.1269 C15H17O+ 1 213.1274 -2.19
214.1298 C14[13]CH17O+ 1 214.1313 -6.83
215.1041 C14H15O2+ 1 215.1067 -11.89
215.1437 C15H19O+ 1 215.143 2.98
219.1384 C14H19O2+ 1 219.138 2.01
223.1108 C16H15O+ 1 223.1117 -4.37
223.1337 C13H19O3+ 1 223.1329 3.69
224.1144 C16H16O+ 1 224.1196 -23.22
225.1259 C16H17O+ 1 225.1274 -6.61
226.1302 C15[13]CH17O+ 1 226.1313 -4.79
227.1057 C15H15O2+ 1 227.1067 -4.1
227.1413 C16H19O+ 1 227.143 -7.56
228.1473 C15[13]CH19O+ 1 228.1469 1.39
229.1215 C15H17O2+ 1 229.1223 -3.68
231.1378 C15H19O2+ 1 231.138 -0.77
232.1396 C14[13]CH19O2+ 1 232.1419 -9.7
235.1111 C17H15O+ 1 235.1117 -2.82
235.1473 C18H19+ 1 235.1481 -3.64
236.117 C16[13]CH15O+ 1 236.1156 5.76
237.1266 C17H17O+ 1 237.1274 -3.53
238.1288 C16[13]CH17O+ 1 238.1313 -10.46
239.1068 C16H15O2+ 1 239.1067 0.74
239.1413 C17H19O+ 1 239.143 -7.35
240.1478 C16[13]CH19O+ 1 240.1469 3.64
241.1201 C16H17O2+ 1 241.1223 -8.97
241.1571 C17H21O+ 1 241.1587 -6.74
242.164 C16[13]CH21O+ 1 242.1626 5.64
243.1361 C16H19O2+ 1 243.138 -7.69
248.1147 C18H16O+ 1 248.1196 -19.64
249.1272 C18H17O+ 1 249.1274 -0.9
250.1305 C17[13]CH17O+ 1 250.1313 -3.12
251.1418 C18H19O+ 1 251.143 -5.13
252.1459 C17[13]CH19O+ 1 252.1469 -4.06
253.1582 C18H21O+ 1 253.1587 -1.84
254.1623 C17[13]CH21O+ 1 254.1626 -1.02
255.1344 C17H19O2+ 1 255.138 -13.96
255.1735 C18H23O+ 1 255.1743 -3.11
256.1763 C17[13]CH23O+ 1 256.1782 -7.57
257.1808 C14H25O4+ 1 257.1747 23.51
261.1267 C19H17O+ 1 261.1274 -2.64
262.132 C19H18O+ 1 262.1352 -12.25
263.1413 C19H19O+ 1 263.143 -6.77
263.1797 C20H23+ 2 263.1794 0.98
264.1492 C18[13]CH19O+ 1 264.1469 8.47
265.1268 C18H17O2+ 1 265.1223 16.98
265.1574 C19H21O+ 1 265.1587 -4.79
266.1631 C18[13]CH21O+ 1 266.1626 1.92
267.1371 C18H19O2+ 1 267.138 -3.22
267.1736 C19H23O+ 1 267.1743 -2.96
268.1449 C17[13]CH19O2+ 1 268.1419 11.51
269.1535 C18H21O2+ 1 269.1536 -0.49
270.158 C17[13]CH21O2+ 1 270.1575 1.8
274.1335 C20H18O+ 1 274.1352 -6.2
275.143 C20H19O+ 1 275.143 -0.16
275.1784 C21H23+ 1 275.1794 -3.67
277.1591 C20H21O+ 1 277.1587 1.36
278.1645 C19[13]CH21O+ 1 278.1626 6.74
279.1376 C19H19O2+ 1 279.138 -1.42
279.1737 C20H23O+ 1 279.1743 -2.3
280.1437 C18[13]CH19O2+ 1 280.1419 6.65
280.1805 C20H24O+ 1 280.1822 -6.07
281.1533 C19H21O2+ 1 281.1536 -1.24
281.1879 C20H25O+ 1 281.19 -7.55
282.192 C19[13]CH25O+ 1 282.1939 -6.62
285.1491 C18H21O3+ 1 285.1485 1.95
288.1506 C21H20O+ 1 288.1509 -1.03
289.1563 C21H21O+ 1 289.1587 -8.31
290.1677 C21H22O+ 1 290.1665 4.02
291.1728 C21H23O+ 1 291.1743 -5.39
292.1768 C20[13]CH23O+ 1 292.1782 -5.08
293.1526 C20H21O2+ 1 293.1536 -3.55
293.1903 C21H25O+ 1 293.19 0.96
294.1571 C19[13]CH21O2+ 1 294.1575 -1.24
294.193 C20[13]CH25O+ 1 294.1939 -3.07
295.1694 C20H23O2+ 1 295.1693 0.65
296.1767 C19[13]CH23O2+ 1 296.1732 12.03
297.148 C19H21O3+ 1 297.1485 -1.72
297.1829 C20H25O2+ 1 297.1849 -6.69
298.155 C18[13]CH21O3+ 1 298.1524 8.51
298.1861 C19[13]CH25O2+ 1 298.1888 -9.01
299.2011 C20H27O2+ 1 299.2006 1.83
303.1736 C22H23O+ 1 303.1743 -2.54
304.1769 C21[13]CH23O+ 1 304.1782 -4.53
305.18 C20[13]C2H23O+ 1 305.1816 -5.13
306.1635 C21H22O2+ 1 306.1614 6.9
308.1757 C21H24O2+ 1 308.1771 -4.38
309.1842 C21H25O2+ 1 309.1849 -2.31
310.1863 C20[13]CH25O2+ 1 310.1888 -8.09
311.1641 C20H23O3+ 1 311.1642 -0.15
311.2016 C21H27O2+ 1 311.2006 3.29
312.203 C20[13]CH27O2+ 1 312.2045 -4.78
313.174 C20H25O3+ 1 313.1798 -18.69
315.1613 C19H23O4+ 1 315.1591 7.02
316.1617 C19H24O4+ 1 316.1669 -16.35
321.185 C22H25O2+ 1 321.1849 0.31
322.1878 C21[13]CH25O2+ 1 322.1888 -3.27
323.1919 C20[13]C2H25O2+ 1 323.1922 -0.96
327.1962 C21H27O3+ 1 327.1955 2.19
339.1958 C22H27O3+ 1 339.1955 0.99
340.1983 C21[13]CH27O3+ 1 340.1994 -3.12
341.2026 C20[13]C2H27O3+ 1 341.2027 -0.52
357.2064 C22H29O4+ 1 357.206 0.97
358.2099 C21[13]CH29O4+ 1 358.2099 -0.01
359.2126 C20[13]C2H29O4+ 1 359.2133 -1.82
375.2178 C22H31O5+ 1 375.2166 3.16
PK$NUM_PEAK: 178
PK$PEAK: m/z int. rel.int.
119.0857 424 12
121.0639 2336 70
121.103 312 9
123.0787 324 9
125.06 568 17
129.0712 340 10
131.0832 1216 36
133.0636 396 11
133.1006 864 26
135.0795 13456 405
136.0831 1816 54
137.0587 392 11
137.0962 476 14
139.0742 612 18
143.0856 472 14
145.0637 648 19
145.101 1020 30
147.0794 3652 110
147.1152 864 26
149.0953 3480 104
150.0976 312 9
151.0737 512 15
153.0895 428 12
155.0707 700 21
157.0841 392 11
157.1015 404 12
159.0792 3804 114
159.1139 528 15
160.0823 332 10
161.095 32716 985
162.0988 3276 98
163.111 812 24
165.0901 3664 110
166.0933 416 12
167.1061 668 20
169.0989 740 22
171.0801 636 19
171.1162 840 25
173.0954 3536 106
173.1323 728 21
174.098 572 17
175.0755 436 13
175.1103 2848 85
176.1147 388 11
177.09 2296 69
177.1252 304 9
179.1058 672 20
183.1002 1388 41
185.0949 15652 471
186.0992 2420 72
187.1109 13060 393
188.1136 2252 67
189.0892 2432 73
189.1269 612 18
190.0948 508 15
191.1064 856 25
191.1448 336 10
193.1196 468 14
195.117 312 9
197.0963 1144 34
199.1114 2344 70
200.1169 324 9
201.0903 536 16
201.1267 1904 57
202.1328 368 11
203.1043 396 11
203.1412 504 15
205.1207 544 16
209.0955 588 17
210.1004 308 9
211.111 6840 206
212.1151 904 27
213.0921 312 9
213.1269 4008 120
214.1298 916 27
215.1041 492 14
215.1437 796 23
219.1384 360 10
223.1108 1388 41
223.1337 396 11
224.1144 488 14
225.1259 3420 103
226.1302 852 25
227.1057 584 17
227.1413 1736 52
228.1473 492 14
229.1215 620 18
231.1378 4136 124
232.1396 640 19
235.1111 1668 50
235.1473 320 9
236.117 472 14
237.1266 5596 168
238.1288 1432 43
239.1068 340 10
239.1413 3648 109
240.1478 916 27
241.1201 316 9
241.1571 1300 39
242.164 304 9
243.1361 404 12
248.1147 304 9
249.1272 2336 70
250.1305 596 17
251.1418 8668 261
252.1459 2152 64
253.1582 24392 735
254.1623 4672 140
255.1344 496 14
255.1735 2920 87
256.1763 608 18
257.1808 312 9
261.1267 1908 57
262.132 1032 31
263.1413 2876 86
263.1797 444 13
264.1492 808 24
265.1268 476 14
265.1574 2896 87
266.1631 608 18
267.1371 3104 93
267.1736 324 9
268.1449 524 15
269.1535 1288 38
270.158 328 9
274.1335 784 23
275.143 1028 30
275.1784 416 12
277.1591 4952 149
278.1645 1776 53
279.1376 4220 127
279.1737 12244 368
280.1437 764 23
280.1805 9164 276
281.1533 532 16
281.1879 7388 222
282.192 1808 54
285.1491 560 16
288.1506 976 29
289.1563 396 11
290.1677 372 11
291.1728 3232 97
292.1768 940 28
293.1526 2052 61
293.1903 7792 234
294.1571 484 14
294.193 1784 53
295.1694 1404 42
296.1767 356 10
297.148 4416 133
297.1829 2368 71
298.155 928 27
298.1861 548 16
299.2011 1128 33
303.1736 11244 338
304.1769 2560 77
305.18 332 10
306.1635 364 10
308.1757 392 11
309.1842 4380 131
310.1863 1180 35
311.1641 596 17
311.2016 1848 55
312.203 420 12
313.174 336 10
315.1613 1944 58
316.1617 696 20
321.185 17872 538
322.1878 4724 142
323.1919 628 18
327.1962 1324 39
339.1958 19008 572
340.1983 4456 134
341.2026 752 22
357.2064 33152 999
358.2099 8340 251
359.2126 1240 37
375.2178 784 23
//
