ACCESSION: MSBNK-Athens_Univ-AU107609
RECORD_TITLE: Methylprednisolone; LC-ESI-QTOF; MS2; HILIC; CE: 30 eV; R=35000; [M+H]+
DATE: 2016.02.25
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1076
CH$NAME: Methylprednisolone
CH$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$SMILES: C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.816 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM 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$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-01p9-0980000000-b13388ffdcef68bc63f6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0537 C9H7+ 1 115.0542 -4.64
116.0604 C9H8+ 1 116.0621 -14.31
117.0696 C9H9+ 1 117.0699 -2.43
119.0843 C9H11+ 1 119.0855 -9.92
121.0642 C8H9O+ 1 121.0648 -5.28
122.0681 C7[13]CH9O+ 1 122.0687 -4.79
123.0791 C8H11O+ 1 123.0804 -11.3
125.0613 C7H9O2+ 1 125.0597 12.79
127.0762 C7H11O2+ 1 127.0754 6.85
128.0606 C10H8+ 1 128.0621 -11.45
129.069 C10H9+ 1 129.0699 -6.76
131.0488 C9H7O+ 1 131.0491 -2.53
131.0848 C10H11+ 1 131.0855 -5.33
133.0646 C9H9O+ 1 133.0648 -1.26
133.1007 C10H13+ 1 133.1012 -3.38
135.0795 C9H11O+ 1 135.0804 -7.19
136.0834 C8[13]CH11O+ 1 136.0843 -6.65
137.0591 C8H9O2+ 1 137.0597 -4.3
137.0959 C9H13O+ 1 137.0961 -1.27
139.0741 C8H11O2+ 1 139.0754 -9.35
139.1095 C9H15O+ 1 139.1117 -16.13
141.0688 C11H9+ 1 141.0699 -7.67
142.076 C11H10+ 1 142.0777 -12.09
143.0844 C11H11+ 1 143.0855 -7.72
144.0558 C10H8O+ 1 144.057 -7.75
145.0635 C10H9O+ 1 145.0648 -8.67
145.1 C11H13+ 1 145.1012 -7.91
146.0706 C10H10O+ 1 146.0726 -13.76
146.1043 C10[13]CH13+ 1 146.1051 -5.25
147.0793 C10H11O+ 1 147.0804 -7.46
147.116 C11H15+ 1 147.1168 -5.91
148.0836 C9[13]CH11O+ 1 148.0843 -5.23
149.0952 C10H13O+ 1 149.0961 -5.82
150.1004 C10H14O+ 1 150.1039 -23.64
151.0738 C9H11O2+ 1 151.0754 -10.15
151.1103 C10H15O+ 1 151.1117 -9.36
153.0893 C9H13O2+ 1 153.091 -11.13
155.0686 C8H11O3+ 1 155.0703 -10.46
155.085 C12H11+ 1 155.0855 -3.37
156.0913 C12H12+ 1 156.0934 -12.9
157.0648 C11H9O+ 1 157.0648 -0.17
157.0999 C12H13+ 1 157.1012 -8.17
158.0714 C11H10O+ 1 158.0726 -7.54
159.0795 C11H11O+ 1 159.0804 -5.76
159.1162 C12H15+ 1 159.1168 -3.89
160.0845 C10[13]CH11O+ 1 160.0843 0.97
161.0952 C11H13O+ 1 161.0961 -5.43
162.0983 C10[13]CH13O+ 1 162.1 -10.54
163.0754 C10H11O2+ 1 163.0754 0.38
163.1097 C11H15O+ 1 163.1117 -12.41
165.0905 C10H13O2+ 1 165.091 -3.25
165.1257 C11H17O+ 1 165.1274 -10.47
167.0853 C13H11+ 1 167.0855 -1.23
167.1077 C10H15O2+ 1 167.1067 6.24
169.1009 C13H13+ 1 169.1012 -1.87
170.0713 C12H10O+ 1 170.0726 -7.83
171.0792 C12H11O+ 1 171.0804 -7.43
171.1159 C13H15+ 1 171.1168 -5.48
172.0867 C12H12O+ 1 172.0883 -8.82
172.121 C13H16+ 1 172.1247 -21.16
173.0947 C12H13O+ 1 173.0961 -8.04
173.1302 C13H17+ 1 173.1325 -13.12
174.0987 C11[13]CH13O+ 1 174.1 -7.46
175.0739 C11H11O2+ 1 175.0754 -8.26
175.1112 C12H15O+ 1 175.1117 -2.98
175.1477 C13H19+ 1 175.1481 -2.23
176.1158 C12H16O+ 1 176.1196 -21.44
177.0905 C11H13O2+ 1 177.091 -2.9
179.1062 C11H15O2+ 1 179.1067 -2.77
181.1 C14H13+ 1 181.1012 -6.39
183.079 C13H11O+ 1 183.0804 -8.11
183.101 C10H15O3+ 1 183.1016 -3.13
183.1153 C14H15+ 1 183.1168 -8.13
184.0874 C13H12O+ 1 184.0883 -4.85
185.0951 C13H13O+ 1 185.0961 -5.14
186.0989 C12[13]CH13O+ 1 186.1 -5.93
187.1109 C13H15O+ 1 187.1117 -4.3
188.1149 C12[13]CH15O+ 1 188.1156 -3.9
189.0905 C12H13O2+ 1 189.091 -2.87
189.1257 C13H17O+ 1 189.1274 -8.79
190.0941 C11[13]CH13O2+ 1 190.0949 -4.49
191.1066 C12H15O2+ 1 191.1067 -0.31
191.1417 C13H19O+ 1 191.143 -7
193.1011 C15H13+ 1 193.1012 -0.37
193.1234 C12H17O2+ 1 193.1223 5.65
195.0804 C14H11O+ 1 195.0804 -0.28
195.1156 C15H15+ 1 195.1168 -6.51
196.0858 C14H12O+ 1 196.0883 -12.61
197.0942 C14H13O+ 1 197.0961 -9.83
197.1309 C15H17+ 1 197.1325 -8.01
198.1002 C14H14O+ 1 198.1039 -18.71
199.1108 C14H15O+ 1 199.1117 -4.92
200.1151 C13[13]CH15O+ 1 200.1156 -2.7
201.0897 C13H13O2+ 1 201.091 -6.57
201.1257 C14H17O+ 1 201.1274 -8.34
202.1308 C14H18O+ 1 202.1352 -21.76
203.1065 C13H15O2+ 1 203.1067 -0.84
203.1425 C14H19O+ 1 203.143 -2.47
205.1219 C13H17O2+ 1 205.1223 -1.97
206.1091 C16H14+ 1 206.109 0.33
207.1171 C16H15+ 1 207.1168 1.23
208.0877 C15H12O+ 1 208.0883 -2.75
208.1196 C16H16+ 1 208.1247 -24.45
209.0947 C15H13O+ 1 209.0961 -6.89
209.131 C16H17+ 1 209.1325 -7.22
210.1015 C15H14O+ 1 210.1039 -11.51
211.1108 C15H15O+ 1 211.1117 -4.35
212.1146 C14[13]CH15O+ 1 212.1156 -5.1
213.089 C14H13O2+ 1 213.091 -9.61
213.1265 C15H17O+ 1 213.1274 -4.1
214.1298 C14[13]CH17O+ 1 214.1313 -6.84
215.1048 C14H15O2+ 1 215.1067 -8.54
215.1408 C15H19O+ 1 215.143 -10.31
219.1166 C17H15+ 1 219.1168 -0.82
219.1373 C14H19O2+ 1 219.138 -3.15
220.1223 C17H16+ 1 220.1247 -10.78
221.1001 C16H13O+ 1 221.0961 18.24
221.1307 C17H17+ 1 221.1325 -8.2
222.1031 C16H14O+ 1 222.1039 -3.71
223.1104 C16H15O+ 1 223.1117 -5.99
224.1169 C16H16O+ 1 224.1196 -11.89
225.1257 C16H17O+ 1 225.1274 -7.46
225.1623 C17H21+ 1 225.1638 -6.39
226.1301 C15[13]CH17O+ 1 226.1313 -5.37
227.1075 C15H15O2+ 1 227.1067 3.62
227.1421 C16H19O+ 1 227.143 -4.33
228.1476 C15[13]CH19O+ 1 228.1469 2.78
229.1199 C15H17O2+ 1 229.1223 -10.31
231.1155 C18H15+ 1 231.1168 -5.69
231.1369 C15H19O2+ 1 231.138 -4.66
232.1398 C14[13]CH19O2+ 1 232.1419 -8.71
233.0961 C17H13O+ 1 233.0961 -0.15
233.1321 C18H17+ 1 233.1325 -1.69
234.1017 C17H14O+ 1 234.1039 -9.32
234.1395 C18H18+ 1 234.1403 -3.47
235.1118 C17H15O+ 1 235.1117 0.09
235.1464 C18H19+ 1 235.1481 -7.5
236.1171 C17H16O+ 1 236.1196 -10.43
236.1517 C18H20+ 1 236.156 -18.19
237.126 C17H17O+ 1 237.1274 -5.77
238.133 C17H18O+ 1 238.1352 -9.23
239.1066 C16H15O2+ 1 239.1067 -0.18
239.1414 C17H19O+ 1 239.143 -7.05
240.1485 C16[13]CH19O+ 1 240.1469 6.44
241.1185 C16H17O2+ 1 241.1223 -15.86
241.1574 C17H21O+ 1 241.1587 -5.42
242.1635 C17H22O+ 1 242.1665 -12.49
243.1357 C16H19O2+ 1 243.138 -9.18
245.0945 C18H13O+ 1 245.0961 -6.3
246.1063 C18H14O+ 1 246.1039 9.55
247.1086 C18H15O+ 1 247.1117 -12.6
247.1453 C19H19+ 1 247.1481 -11.54
248.1186 C18H16O+ 1 248.1196 -3.95
249.1269 C18H17O+ 1 249.1274 -1.83
249.1623 C19H21+ 1 249.1638 -5.89
250.1315 C17[13]CH17O+ 1 250.1313 0.75
251.1417 C18H19O+ 1 251.143 -5.27
252.1461 C17[13]CH19O+ 1 252.1469 -3.23
253.1582 C18H21O+ 1 253.1587 -2.07
254.1604 C17[13]CH21O+ 1 254.1626 -8.65
255.139 C17H19O2+ 1 255.138 4.13
255.1728 C18H23O+ 1 255.1743 -5.94
256.1751 C17[13]CH23O+ 1 256.1782 -12.35
259.1125 C19H15O+ 1 259.1117 3.1
260.1168 C19H16O+ 1 260.1196 -10.68
261.126 C19H17O+ 1 261.1274 -5.47
261.1617 C20H21+ 1 261.1638 -7.96
262.1329 C19H18O+ 1 262.1352 -8.97
263.142 C19H19O+ 1 263.143 -4.01
263.1785 C20H23+ 1 263.1794 -3.6
264.1126 C18H16O2+ 1 264.1145 -7
264.1501 C19H20O+ 1 264.1509 -3.03
264.1815 C20H24+ 1 264.1873 -21.94
265.1195 C18H17O2+ 1 265.1223 -10.52
265.158 C19H21O+ 1 265.1587 -2.54
266.127 C18H18O2+ 1 266.1301 -11.93
266.1623 C19H22O+ 1 266.1665 -15.86
267.1375 C18H19O2+ 1 267.138 -1.83
267.1724 C19H23O+ 1 267.1743 -7.29
268.1426 C18H20O2+ 1 268.1458 -11.98
269.115 C17H17O3+ 1 269.1172 -8.37
269.1511 C18H21O2+ 1 269.1536 -9.48
273.1258 C20H17O+ 1 273.1274 -5.74
273.1546 C17H21O3+ 1 273.1485 22.19
274.1335 C20H18O+ 1 274.1352 -6.29
275.1406 C20H19O+ 1 275.143 -8.78
275.1758 C21H23+ 1 275.1794 -13.08
276.1482 C20H20O+ 1 276.1509 -9.71
277.1575 C20H21O+ 1 277.1587 -4.36
278.1633 C20H22O+ 1 278.1665 -11.67
279.1374 C19H19O2+ 1 279.138 -1.85
279.1731 C20H23O+ 1 279.1743 -4.44
280.1813 C20H24O+ 1 280.1822 -2.97
281.1469 C19H21O2+ 1 281.1536 -23.97
281.1869 C20H25O+ 1 281.19 -11.05
282.1924 C19[13]CH25O+ 1 282.1939 -5.32
283.1713 C19H23O2+ 1 283.1693 7.22
285.1455 C18H21O3+ 1 285.1485 -10.48
285.1618 C22H21+ 1 285.1638 -6.77
288.149 C21H20O+ 1 288.1509 -6.61
289.1518 C20[13]CH20O+ 1 289.1548 -10.31
290.1631 C21H22O+ 1 290.1665 -11.62
291.1738 C21H23O+ 1 291.1743 -1.98
292.1765 C20[13]CH23O+ 1 292.1782 -6.12
293.1528 C20H21O2+ 1 293.1536 -2.89
293.1896 C21H25O+ 1 293.19 -1.35
294.193 C20[13]CH25O+ 1 294.1939 -3.13
295.1689 C20H23O2+ 1 295.1693 -1.29
297.1464 C19H21O3+ 1 297.1485 -7.2
297.1859 C20H25O2+ 1 297.1849 3.3
298.1532 C18[13]CH21O3+ 1 298.1524 2.45
299.2001 C20H27O2+ 1 299.2006 -1.63
303.1735 C22H23O+ 1 303.1743 -2.72
304.1775 C21[13]CH23O+ 1 304.1782 -2.47
305.1781 C18H25O4+ 1 305.1747 10.92
306.1582 C21H22O2+ 1 306.1614 -10.7
308.1746 C21H24O2+ 1 308.1771 -8.21
309.1833 C21H25O2+ 1 309.1849 -5.26
310.1884 C20[13]CH25O2+ 1 310.1888 -1.27
311.1643 C20H23O3+ 1 311.1642 0.49
311.2018 C21H27O2+ 1 311.2006 4
315.1597 C19H23O4+ 1 315.1591 1.95
321.1838 C22H25O2+ 1 321.1849 -3.29
322.1894 C21[13]CH25O2+ 1 322.1888 1.78
339.1946 C22H27O3+ 1 339.1955 -2.64
340.1976 C21[13]CH27O3+ 1 340.1994 -5.35
357.2054 C22H29O4+ 1 357.206 -1.72
358.2048 C21[13]CH29O4+ 1 358.2099 -14.25
PK$NUM_PEAK: 228
PK$PEAK: m/z int. rel.int.
115.0537 1044 21
116.0604 300 6
117.0696 656 13
119.0843 2360 48
121.0642 8396 173
122.0681 584 12
123.0791 1320 27
125.0613 904 18
127.0762 416 8
128.0606 632 13
129.069 920 19
131.0488 352 7
131.0848 3188 66
133.0646 1312 27
133.1007 2768 57
135.0795 30064 622
136.0834 3200 66
137.0591 1436 29
137.0959 1260 26
139.0741 948 19
139.1095 404 8
141.0688 924 19
142.076 568 11
143.0844 2476 51
144.0558 436 9
145.0635 3776 78
145.1 4800 99
146.0706 1316 27
146.1043 608 12
147.0793 6468 134
147.116 1664 34
148.0836 756 15
149.0952 4040 83
150.1004 796 16
151.0738 684 14
151.1103 428 8
153.0893 444 9
155.0686 300 6
155.085 508 10
156.0913 352 7
157.0648 508 10
157.0999 1684 34
158.0714 1144 23
159.0795 9928 205
159.1162 1688 34
160.0845 1844 38
161.0952 48212 999
162.0983 5688 117
163.0754 328 6
163.1097 812 16
165.0905 2520 52
165.1257 380 7
167.0853 360 7
167.1077 324 6
169.1009 640 13
170.0713 512 10
171.0792 2368 49
171.1159 1392 28
172.0867 1472 30
172.121 456 9
173.0947 10164 210
173.1302 1688 34
174.0987 1464 30
175.0739 440 9
175.1112 4100 84
175.1477 312 6
176.1158 504 10
177.0905 3300 68
179.1062 1040 21
181.1 844 17
183.079 788 16
183.101 624 12
183.1153 452 9
184.0874 572 11
185.0951 37092 768
186.0989 4616 95
187.1109 24988 517
188.1149 4032 83
189.0905 5248 108
189.1257 1072 22
190.0941 696 14
191.1066 784 16
191.1417 804 16
193.1011 844 17
193.1234 332 6
195.0804 1040 21
195.1156 876 18
196.0858 1148 23
197.0942 2600 53
197.1309 372 7
198.1002 784 16
199.1108 6716 139
200.1151 1084 22
201.0897 608 12
201.1257 2900 60
202.1308 464 9
203.1065 360 7
203.1425 420 8
205.1219 304 6
206.1091 652 13
207.1171 468 9
208.0877 712 14
208.1196 468 9
209.0947 4188 86
209.131 652 13
210.1015 2004 41
211.1108 21592 447
212.1146 3584 74
213.089 604 12
213.1265 8096 167
214.1298 1384 28
215.1048 580 12
215.1408 396 8
219.1166 660 13
219.1373 488 10
220.1223 652 13
221.1001 580 12
221.1307 920 19
222.1031 1968 40
223.1104 6000 124
224.1169 2144 44
225.1257 6588 136
225.1623 388 8
226.1301 1484 30
227.1075 988 20
227.1421 3204 66
228.1476 476 9
229.1199 428 8
231.1155 408 8
231.1369 3504 72
232.1398 492 10
233.0961 556 11
233.1321 536 11
234.1017 764 15
234.1395 372 7
235.1118 3800 78
235.1464 1304 27
236.1171 2156 44
236.1517 396 8
237.126 14792 306
238.133 5740 118
239.1066 480 9
239.1414 7400 153
240.1485 1612 33
241.1185 816 16
241.1574 1924 39
242.1635 724 15
243.1357 428 8
245.0945 328 6
246.1063 624 12
247.1086 664 13
247.1453 484 10
248.1186 968 20
249.1269 5012 103
249.1623 312 6
250.1315 1420 29
251.1417 13232 274
252.1461 2784 57
253.1582 27008 559
254.1604 5260 108
255.139 620 12
255.1728 3268 67
256.1751 632 13
259.1125 932 19
260.1168 936 19
261.126 3096 64
261.1617 312 6
262.1329 1828 37
263.142 3300 68
263.1785 1200 24
264.1126 440 9
264.1501 1628 33
264.1815 560 11
265.1195 680 14
265.158 5840 121
266.127 584 12
266.1623 2488 51
267.1375 2160 44
267.1724 348 7
268.1426 972 20
269.115 344 7
269.1511 1436 29
273.1258 924 19
273.1546 404 8
274.1335 1772 36
275.1406 1884 39
275.1758 396 8
276.1482 444 9
277.1575 5016 103
278.1633 2052 42
279.1374 4356 90
279.1731 10576 219
280.1813 18108 375
281.1469 484 10
281.1869 6668 138
282.1924 1272 26
283.1713 348 7
285.1455 496 10
285.1618 428 8
288.149 2432 50
289.1518 820 16
290.1631 792 16
291.1738 3024 62
292.1765 928 19
293.1528 864 17
293.1896 4456 92
294.193 1228 25
295.1689 1004 20
297.1464 2840 58
297.1859 868 17
298.1532 836 17
299.2001 616 12
303.1735 6260 129
304.1775 1668 34
305.1781 400 8
306.1582 516 10
308.1746 944 19
309.1833 3384 70
310.1884 676 14
311.1643 684 14
311.2018 580 12
315.1597 684 14
321.1838 5216 108
322.1894 1384 28
339.1946 2980 61
340.1976 940 19
357.2054 2744 56
358.2048 636 13
//
