ACCESSION: MSBNK-Athens_Univ-AU107610
RECORD_TITLE: Methylprednisolone; LC-ESI-QTOF; MS2; HILIC; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$FOCUSED_ION: BASE_PEAK 375.2168
MS$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: splash10-01p9-0960000000-4d3725233bbee5eaaff9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0536 C9H7+ 1 115.0542 -5.11
116.0605 C9H8+ 1 116.0621 -13.58
117.0697 C9H9+ 1 117.0699 -1.44
119.0847 C9H11+ 1 119.0855 -6.85
121.0643 C8H9O+ 1 121.0648 -3.66
121.1007 C9H13+ 1 121.1012 -3.59
122.0678 C7[13]CH9O+ 1 122.0687 -7.24
123.0437 C7H7O2+ 1 123.0441 -3.22
123.0793 C8H11O+ 1 123.0804 -9.15
125.0595 C7H9O2+ 1 125.0597 -1.89
127.0527 C10H7+ 1 127.0542 -11.95
128.0625 C10H8+ 1 128.0621 3.66
129.0697 C10H9+ 1 129.0699 -1.56
130.0766 C10H10+ 1 130.0777 -8.74
131.0486 C9H7O+ 1 131.0491 -4.44
131.0853 C10H11+ 1 131.0855 -2.05
132.0549 C9H8O+ 1 132.057 -15.76
132.0909 C10H12+ 1 132.0934 -18.38
133.0636 C9H9O+ 1 133.0648 -8.64
133.1008 C10H13+ 1 133.1012 -2.83
135.0798 C9H11O+ 1 135.0804 -4.72
136.084 C8[13]CH11O+ 1 136.0843 -2.79
137.0591 C8H9O2+ 1 137.0597 -4.35
137.095 C9H13O+ 1 137.0961 -7.82
141.0689 C11H9+ 1 141.0699 -6.96
142.0763 C11H10+ 1 142.0777 -9.8
143.0851 C11H11+ 1 143.0855 -3.26
144.0565 C10H8O+ 1 144.057 -3.54
144.0918 C11H12+ 1 144.0934 -10.64
145.0643 C10H9O+ 1 145.0648 -3.67
145.1004 C11H13+ 1 145.1012 -5.4
146.0723 C10H10O+ 1 146.0726 -2.16
146.1048 C10[13]CH13+ 1 146.1051 -1.87
147.0796 C10H11O+ 1 147.0804 -5.85
147.1163 C11H15+ 1 147.1168 -3.73
148.0838 C9[13]CH11O+ 1 148.0843 -3.47
149.0957 C10H13O+ 1 149.0961 -2.34
151.0753 C9H11O2+ 1 151.0754 -0.06
152.0604 C12H8+ 1 152.0621 -10.81
153.0703 C12H9+ 1 153.0699 3.06
154.0761 C12H10+ 1 154.0777 -10.25
155.0851 C12H11+ 1 155.0855 -2.47
156.0914 C12H12+ 1 156.0934 -12.7
157.0636 C11H9O+ 1 157.0648 -7.78
157.1005 C12H13+ 1 157.1012 -4.22
158.072 C11H10O+ 1 158.0726 -3.77
159.0796 C11H11O+ 1 159.0804 -5.55
159.1155 C12H15+ 1 159.1168 -8.43
160.0859 C11H12O+ 1 160.0883 -15.04
160.1214 C12H16+ 1 160.1247 -20.02
161.0955 C11H13O+ 1 161.0961 -3.42
162.0987 C10[13]CH13O+ 1 162.1 -7.9
165.0695 C13H9+ 1 165.0699 -2.21
165.0886 C10H13O2+ 1 165.091 -14.48
166.0755 C13H10+ 1 166.0777 -13.08
167.085 C13H11+ 1 167.0855 -3.22
168.0918 C13H12+ 1 168.0934 -9.26
169.0646 C12H9O+ 1 169.0648 -1.04
169.0998 C13H13+ 1 169.1012 -8.09
170.072 C12H10O+ 1 170.0726 -3.8
170.1067 C13H14+ 1 170.109 -13.76
171.0795 C12H11O+ 1 171.0804 -5.71
171.1154 C13H15+ 1 171.1168 -8.47
172.0872 C12H12O+ 1 172.0883 -6.31
172.125 C13H16+ 1 172.1247 2.02
173.0947 C12H13O+ 1 173.0961 -7.84
173.1319 C13H17+ 1 173.1325 -3.57
174.1013 C11[13]CH13O+ 1 174.1 7.52
175.111 C12H15O+ 1 175.1117 -4.43
175.1465 C13H19+ 1 175.1481 -9.26
177.091 C11H13O2+ 1 177.091 -0.14
178.0761 C14H10+ 1 178.0777 -8.99
179.0838 C14H11+ 1 179.0855 -9.8
180.0917 C14H12+ 1 180.0934 -9.12
181.0641 C13H9O+ 1 181.0648 -3.93
181.1003 C14H13+ 1 181.1012 -5.09
182.072 C13H10O+ 1 182.0726 -3.31
182.1087 C14H14+ 1 182.109 -1.63
183.0796 C13H11O+ 1 183.0804 -4.83
183.1159 C14H15+ 1 183.1168 -4.93
184.0878 C13H12O+ 1 184.0883 -2.36
185.0954 C13H13O+ 1 185.0961 -3.8
186.0992 C12[13]CH13O+ 1 186.1 -4.49
187.1113 C13H15O+ 1 187.1117 -2.51
188.1149 C12[13]CH15O+ 1 188.1156 -3.71
189.0905 C12H13O2+ 1 189.091 -2.45
189.126 C13H17O+ 1 189.1274 -7.59
191.0843 C15H11+ 1 191.0855 -6.3
191.1408 C13H19O+ 1 191.143 -11.88
192.0944 C15H12+ 1 192.0934 5.43
193.1004 C15H13+ 1 193.1012 -4.24
194.072 C14H10O+ 1 194.0726 -3.35
194.1091 C14[13]CH13+ 1 194.1051 20.62
195.0799 C14H11O+ 1 195.0804 -2.58
195.1155 C15H15+ 1 195.1168 -6.8
196.0871 C14H12O+ 1 196.0883 -6.15
196.1231 C15H16+ 1 196.1247 -7.9
197.0948 C14H13O+ 1 197.0961 -6.47
197.1321 C15H17+ 1 197.1325 -2.1
198.1024 C14H14O+ 1 198.1039 -7.81
199.1112 C14H15O+ 1 199.1117 -2.48
200.1149 C13[13]CH15O+ 1 200.1156 -3.66
201.0916 C13H13O2+ 1 201.091 3.05
201.127 C14H17O+ 1 201.1274 -1.89
202.0763 C16H10+ 1 202.0777 -6.82
203.0826 C16H11+ 1 203.0855 -14.48
203.1051 C13H15O2+ 1 203.1067 -7.43
203.1411 C14H19O+ 1 203.143 -9.51
204.0925 C16H12+ 1 204.0934 -4.28
205.1006 C16H13+ 1 205.1012 -3
206.1069 C16H14+ 1 206.109 -10.11
207.0811 C15H11O+ 1 207.0804 3.14
207.1161 C16H15+ 1 207.1168 -3.29
208.087 C15H12O+ 1 208.0883 -6.27
208.1248 C16H16+ 1 208.1247 0.84
209.0954 C15H13O+ 1 209.0961 -3.48
209.133 C16H17+ 1 209.1325 2.66
210.1027 C15H14O+ 1 210.1039 -5.79
211.1109 C15H15O+ 1 211.1117 -3.97
212.116 C14[13]CH15O+ 1 212.1156 1.65
213.0905 C14H13O2+ 1 213.091 -2.46
213.1265 C15H17O+ 1 213.1274 -3.97
214.1299 C14[13]CH17O+ 1 214.1313 -6.3
217.0997 C17H13+ 1 217.1012 -6.95
218.1091 C17H14+ 1 218.109 0.24
219.0803 C16H11O+ 1 219.0804 -0.75
219.1147 C17H15+ 1 219.1168 -9.64
220.0891 C16H12O+ 1 220.0883 3.97
220.1234 C17H16+ 1 220.1247 -5.53
221.0958 C16H13O+ 1 221.0961 -1.48
221.1313 C17H17+ 1 221.1325 -5.54
222.1029 C16H14O+ 1 222.1039 -4.46
222.1349 C17H18+ 1 222.1403 -24.32
223.1105 C16H15O+ 1 223.1117 -5.6
224.1169 C16H16O+ 1 224.1196 -12.08
225.1256 C16H17O+ 1 225.1274 -7.86
225.1641 C17H21+ 2 225.1638 1.56
226.1313 C16H18O+ 1 226.1352 -17.15
227.1066 C15H15O2+ 1 227.1067 -0.2
227.1417 C16H19O+ 1 227.143 -6.11
228.1467 C16H20O+ 1 228.1509 -18.3
229.1243 C15H17O2+ 1 229.1223 8.86
231.0793 C17H11O+ 1 231.0804 -4.96
231.117 C18H15+ 2 231.1168 0.96
231.1378 C15H19O2+ 1 231.138 -0.5
232.0885 C17H12O+ 1 232.0883 1.13
233.0951 C17H13O+ 1 233.0961 -4.07
233.1315 C18H17+ 1 233.1325 -4.17
234.1046 C17H14O+ 1 234.1039 2.85
234.1358 C18H18+ 1 234.1403 -19.28
235.1117 C17H15O+ 1 235.1117 -0.34
235.1472 C18H19+ 1 235.1481 -3.98
236.1188 C17H16O+ 1 236.1196 -3.27
237.1268 C17H17O+ 1 237.1274 -2.45
238.1338 C17H18O+ 1 238.1352 -5.74
239.1055 C16H15O2+ 1 239.1067 -4.69
239.1418 C17H19O+ 1 239.143 -5.28
240.1478 C17H20O+ 1 240.1509 -12.68
241.1219 C16H17O2+ 1 241.1223 -1.59
241.1569 C17H21O+ 1 241.1587 -7.27
243.1158 C19H15+ 1 243.1168 -4.24
244.1195 C19H16+ 1 244.1247 -21.25
245.0958 C18H13O+ 1 245.0961 -1.25
245.1294 C19H17+ 1 245.1325 -12.65
246.1045 C18H14O+ 1 246.1039 2.29
247.1099 C18H15O+ 1 247.1117 -7.44
248.1195 C18H16O+ 1 248.1196 -0.16
249.127 C18H17O+ 1 249.1274 -1.67
250.1339 C18H18O+ 1 250.1352 -5.07
251.1042 C17H15O2+ 1 251.1067 -9.63
251.1428 C18H19O+ 1 251.143 -1.07
252.1197 C17H16O2+ 1 252.1145 20.59
252.147 C17[13]CH19O+ 1 252.1469 0.35
253.1581 C18H21O+ 1 253.1587 -2.43
254.1618 C17[13]CH21O+ 1 254.1626 -3.07
255.1362 C17H19O2+ 1 255.138 -6.7
255.1734 C18H23O+ 1 255.1743 -3.82
259.1108 C19H15O+ 1 259.1117 -3.64
259.1492 C20H19+ 2 259.1481 4.31
260.1182 C19H16O+ 1 260.1196 -5.24
261.1271 C19H17O+ 1 261.1274 -1.01
261.1632 C20H21+ 2 261.1638 -2.25
262.1332 C19H18O+ 1 262.1352 -7.69
263.1049 C18H15O2+ 1 263.1067 -6.55
263.142 C19H19O+ 1 263.143 -3.81
263.1795 C20H23+ 2 263.1794 0.14
264.1151 C18H16O2+ 1 264.1145 2.39
264.1499 C19H20O+ 1 264.1509 -3.66
264.1828 C20H24+ 1 264.1873 -16.68
265.1214 C18H17O2+ 1 265.1223 -3.44
265.1581 C19H21O+ 1 265.1587 -2.17
266.1292 C18H18O2+ 1 266.1301 -3.34
266.1608 C18[13]CH21O+ 1 266.1626 -6.89
267.136 C18H19O2+ 1 267.138 -7.44
267.164 C15H23O4+ 1 267.1591 18.5
268.1445 C18H20O2+ 1 268.1458 -4.82
269.1522 C18H21O2+ 1 269.1536 -5.06
273.1262 C20H17O+ 1 273.1274 -4.21
274.1366 C20H18O+ 1 274.1352 5.13
275.1437 C20H19O+ 1 275.143 2.24
276.1493 C20H20O+ 1 276.1509 -5.81
277.1593 C20H21O+ 1 277.1587 2.09
278.1635 C20H22O+ 1 278.1665 -10.68
279.1372 C19H19O2+ 1 279.138 -2.56
279.1734 C20H23O+ 1 279.1743 -3.53
280.181 C20H24O+ 1 280.1822 -4.31
281.1857 C19[13]CH24O+ 1 281.1861 -1.21
282.1891 C16H26O4+ 1 282.1826 23.07
287.1465 C21H19O+ 1 287.143 12.15
288.151 C21H20O+ 1 288.1509 0.34
289.1578 C21H21O+ 1 289.1587 -3.04
290.1638 C21H22O+ 1 290.1665 -9.44
291.1725 C21H23O+ 1 291.1743 -6.21
292.1786 C21H24O+ 1 292.1822 -12.37
293.1528 C20H21O2+ 1 293.1536 -2.59
293.1904 C21H25O+ 1 293.19 1.25
294.1584 C20H22O2+ 1 294.1614 -10.29
294.193 C21H26O+ 1 294.1978 -16.43
297.1461 C19H21O3+ 1 297.1485 -8.3
303.1739 C22H23O+ 1 303.1743 -1.59
306.1633 C21H22O2+ 1 306.1614 5.94
308.176 C21H24O2+ 1 308.1771 -3.38
309.1872 C21H25O2+ 1 309.1849 7.51
311.164 C20H23O3+ 1 311.1642 -0.69
321.1851 C22H25O2+ 1 321.1849 0.68
PK$NUM_PEAK: 225
PK$PEAK: m/z int. rel.int.
115.0536 2392 61
116.0605 424 10
117.0697 2140 54
119.0847 2724 69
121.0643 11376 290
121.1007 572 14
122.0678 1244 31
123.0437 368 9
123.0793 708 18
125.0595 512 13
127.0527 424 10
128.0625 1324 33
129.0697 2464 62
130.0766 1136 28
131.0486 692 17
131.0853 4032 102
132.0549 360 9
132.0909 396 10
133.0636 1496 38
133.1008 4360 111
135.0798 24672 629
136.084 2432 62
137.0591 1516 38
137.095 692 17
141.0689 2496 63
142.0763 2236 57
143.0851 3144 80
144.0565 1012 25
144.0918 1016 25
145.0643 5776 147
145.1004 4680 119
146.0723 4424 112
146.1048 532 13
147.0796 5848 149
147.1163 1588 40
148.0838 852 21
149.0957 2276 58
151.0753 492 12
152.0604 520 13
153.0703 744 18
154.0761 496 12
155.0851 1780 45
156.0914 668 17
157.0636 1488 37
157.1005 2716 69
158.072 4492 114
159.0796 12912 329
159.1155 1728 44
160.0859 3340 85
160.1214 348 8
161.0955 39156 999
162.0987 4924 125
165.0695 1040 26
165.0886 936 23
166.0755 892 22
167.085 1264 32
168.0918 696 17
169.0646 596 15
169.0998 1416 36
170.072 820 20
170.1067 476 12
171.0795 4832 123
171.1154 1504 38
172.0872 5240 133
172.125 348 8
173.0947 9460 241
173.1319 932 23
174.1013 1332 33
175.111 3084 78
175.1465 376 9
177.091 1652 42
178.0761 868 22
179.0838 1216 31
180.0917 856 21
181.0641 1068 27
181.1003 1360 34
182.072 560 14
182.1087 372 9
183.0796 1760 44
183.1159 1028 26
184.0878 1100 28
185.0954 30284 772
186.0992 4232 107
187.1113 16964 432
188.1149 2352 60
189.0905 3480 88
189.126 696 17
191.0843 488 12
191.1408 436 11
192.0944 760 19
193.1004 3760 95
194.072 520 13
194.1091 1000 25
195.0799 3720 94
195.1155 1520 38
196.0871 5388 137
196.1231 328 8
197.0948 4556 116
197.1321 692 17
198.1024 2380 60
199.1112 5448 138
200.1149 820 20
201.0916 460 11
201.127 1228 31
202.0763 460 11
203.0826 516 13
203.1051 352 8
203.1411 436 11
204.0925 1140 29
205.1006 844 21
206.1069 1256 32
207.0811 328 8
207.1161 1144 29
208.087 2204 56
208.1248 364 9
209.0954 8524 217
209.133 1072 27
210.1027 4512 115
211.1109 21752 554
212.116 4644 118
213.0905 420 10
213.1265 6044 154
214.1299 1212 30
217.0997 776 19
218.1091 864 22
219.0803 464 11
219.1147 1024 26
220.0891 368 9
220.1234 1716 43
221.0958 1496 38
221.1313 1116 28
222.1029 5580 142
222.1349 348 8
223.1105 7968 203
224.1169 5148 131
225.1256 5936 151
225.1641 628 16
226.1313 1708 43
227.1066 600 15
227.1417 2368 60
228.1467 484 12
229.1243 468 11
231.0793 564 14
231.117 596 15
231.1378 876 22
232.0885 640 16
233.0951 1320 33
233.1315 760 19
234.1046 1320 33
234.1358 428 10
235.1117 3596 91
235.1472 1244 31
236.1188 4516 115
237.1268 9108 232
238.1338 7120 181
239.1055 484 12
239.1418 4952 126
240.1478 1600 40
241.1219 316 8
241.1569 584 14
243.1158 368 9
244.1195 316 8
245.0958 740 18
245.1294 404 10
246.1045 1904 48
247.1099 1348 34
248.1195 1936 49
249.127 3080 78
250.1339 2076 52
251.1042 624 15
251.1428 7796 198
252.1197 380 9
252.147 1972 50
253.1581 9148 233
254.1618 1804 46
255.1362 356 9
255.1734 856 21
259.1108 1132 28
259.1492 428 10
260.1182 932 23
261.1271 1920 48
261.1632 364 9
262.1332 1684 42
263.1049 336 8
263.142 2576 65
263.1795 2204 56
264.1151 480 12
264.1499 1604 40
264.1828 600 15
265.1214 636 16
265.1581 10184 259
266.1292 488 12
266.1608 2516 64
267.136 1368 34
267.164 492 12
268.1445 468 11
269.1522 580 14
273.1262 1996 50
274.1366 932 23
275.1437 1084 27
276.1493 536 13
277.1593 1204 30
278.1635 1208 30
279.1372 1568 40
279.1734 3576 91
280.181 6288 160
281.1857 2044 52
282.1891 320 8
287.1465 328 8
288.151 1116 28
289.1578 376 9
290.1638 348 8
291.1725 1332 33
292.1786 372 9
293.1528 816 20
293.1904 968 24
294.1584 300 7
294.193 348 8
297.1461 460 11
303.1739 1184 30
306.1633 344 8
308.176 744 18
309.1872 880 22
311.164 328 8
321.1851 504 12
//
