ACCESSION: MSBNK-Athens_Univ-AU107605
RECORD_TITLE: Methylprednisolone; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2016.02.21
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 8.619 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$FOCUSED_ION: BASE_PEAK 375.2204
MS$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: splash10-06y9-0940000000-54b01b6c04c68be3f1b3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0555 C9H7+ 1 115.0542 11.19
116.0622 C9H8+ 1 116.0621 1.38
117.071 C9H9+ 1 117.0699 9.44
119.0498 C8H7O+ 1 119.0491 5.71
119.086 C9H11+ 1 119.0855 4.32
121.0657 C8H9O+ 1 121.0648 7.36
122.0691 C7[13]CH9O+ 1 122.0687 3.5
123.0818 C8H11O+ 1 123.0804 10.73
127.0558 C10H7+ 1 127.0542 12.75
128.0626 C10H8+ 1 128.0621 4.24
129.0704 C10H9+ 1 129.0699 3.99
130.0785 C10H10+ 1 130.0777 5.93
131.05 C9H7O+ 1 131.0491 6.87
131.0862 C10H11+ 1 131.0855 5.51
132.0571 C9H8O+ 1 132.057 0.76
132.0903 C9[13]CH11+ 1 132.0894 6.4
133.0654 C9H9O+ 1 133.0648 4.4
133.102 C10H13+ 1 133.1012 6.15
134.0695 C9H10O+ 1 134.0726 -23.43
134.1061 C9[13]CH13+ 1 134.1051 7.88
135.0815 C9H11O+ 1 135.0804 8.02
136.0848 C8[13]CH11O+ 1 136.0843 3.43
137.0603 C8H9O2+ 1 137.0597 4.14
137.0963 C9H13O+ 1 137.0961 1.52
139.0764 C8H11O2+ 1 139.0754 7.32
141.0712 C11H9+ 1 141.0699 9.09
142.079 C11H10+ 1 142.0777 9.06
143.0862 C11H11+ 1 143.0855 4.59
144.0577 C10H8O+ 1 144.057 5.34
144.0937 C11H12+ 1 144.0934 2.33
145.0656 C10H9O+ 1 145.0648 5.75
145.1022 C11H13+ 1 145.1012 7.25
146.0732 C10H10O+ 1 146.0726 4.3
146.107 C11H14+ 1 146.109 -14.03
147.0808 C10H11O+ 1 147.0804 2.1
147.1173 C11H15+ 1 147.1168 3.35
148.0862 C9[13]CH11O+ 1 148.0843 12.76
149.0974 C10H13O+ 1 149.0961 8.54
152.064 C12H8+ 1 152.0621 12.57
153.0707 C12H9+ 1 153.0699 5.6
154.0779 C12H10+ 1 154.0777 1.56
155.0866 C12H11+ 1 155.0855 7.02
156.0946 C12H12+ 1 156.0934 7.93
157.0664 C11H9O+ 1 157.0648 10.2
157.102 C12H13+ 1 157.1012 5.03
158.0736 C11H10O+ 1 158.0726 6.15
158.1066 C11[13]CH13+ 1 158.1051 9.76
159.0813 C11H11O+ 1 159.0804 5.58
159.1176 C12H15+ 1 159.1168 4.91
160.0878 C11H12O+ 1 160.0883 -3.12
160.1224 C12H16+ 1 160.1247 -13.88
161.0973 C11H13O+ 1 161.0961 7.51
162.1007 C10[13]CH13O+ 1 162.1 4.61
163.1142 C11H15O+ 1 163.1117 14.8
165.0714 C13H9+ 1 165.0699 9.35
165.094 C10H13O2+ 1 165.091 18.24
166.078 C13H10+ 1 166.0777 1.91
167.0869 C13H11+ 1 167.0855 8.31
168.057 C12H8O+ 1 168.057 0
168.0938 C13H12+ 1 168.0934 2.57
169.0657 C12H9O+ 1 169.0648 5.27
169.1029 C13H13+ 2 169.1012 10.1
170.0739 C12H10O+ 1 170.0726 7.63
170.1092 C13H14+ 1 170.109 1.37
171.0818 C12H11O+ 1 171.0804 8.01
171.1181 C13H15+ 1 171.1168 7.31
172.0889 C12H12O+ 1 172.0883 3.7
173.0969 C12H13O+ 1 173.0961 4.77
174.1011 C11[13]CH13O+ 1 174.1 6.53
175.1135 C12H15O+ 1 175.1117 10.16
176.1175 C12H16O+ 1 176.1196 -11.46
177.0717 C14H9+ 2 177.0699 10.49
177.0942 C11H13O2+ 1 177.091 17.96
178.0786 C14H10+ 1 178.0777 5.01
179.0862 C14H11+ 1 179.0855 3.57
180.0949 C14H12+ 2 180.0934 8.71
181.0667 C13H9O+ 1 181.0648 10.68
181.1026 C14H13+ 2 181.1012 7.72
182.073 C13H10O+ 1 182.0726 2.24
182.1082 C14H14+ 1 182.109 -4.13
183.0826 C13H11O+ 1 183.0804 11.9
183.1184 C14H15+ 2 183.1168 8.52
184.09 C13H12O+ 1 184.0883 9.48
185.0976 C13H13O+ 1 185.0961 7.91
186.1021 C12[13]CH13O+ 1 186.1 11.25
187.1133 C13H15O+ 1 187.1117 8.3
188.1169 C12[13]CH15O+ 1 188.1156 6.58
189.0719 C15H9+ 2 189.0699 10.45
189.092 C12H13O2+ 1 189.091 5.39
189.1314 C13H17O+ 1 189.1274 21.4
190.0799 C15H10+ 2 190.0777 11.62
191.0873 C15H11+ 2 191.0855 9.41
192.095 C15H12+ 2 192.0934 8.63
193.1027 C15H13+ 2 193.1012 7.97
194.0744 C14H10O+ 1 194.0726 8.97
194.108 C15H14+ 1 194.109 -5
195.0819 C14H11O+ 1 195.0804 7.65
195.1184 C15H15+ 2 195.1168 8.32
196.0894 C14H12O+ 1 196.0883 5.74
196.1232 C15H16+ 1 196.1247 -7.35
197.0974 C14H13O+ 1 197.0961 6.74
197.1327 C15H17+ 1 197.1325 1.27
198.1043 C14H14O+ 1 198.1039 2.17
199.1129 C14H15O+ 1 199.1117 6.06
200.1167 C14H16O+ 1 200.1196 -14.54
201.0957 C13H13O2+ 1 201.091 23.56
201.1246 C14H17O+ 1 201.1274 -14.03
202.0793 C16H10+ 2 202.0777 8.07
203.0873 C16H11+ 2 203.0855 8.56
204.0951 C16H12+ 2 204.0934 8.62
205.0664 C15H9O+ 1 205.0648 7.75
205.1019 C16H13+ 1 205.1012 3.33
206.0752 C15H10O+ 1 206.0726 12.5
206.1096 C16H14+ 1 206.109 3.04
207.0821 C15H11O+ 1 207.0804 7.82
207.1175 C16H15+ 2 207.1168 3.48
208.0897 C15H12O+ 1 208.0883 7.08
208.1243 C16H16+ 1 208.1247 -1.86
209.0974 C15H13O+ 1 209.0961 6.06
209.1358 C9H21O5+ 2 209.1384 -12.4
210.104 C15H14O+ 1 210.1039 0.35
211.1132 C15H15O+ 1 211.1117 6.83
212.0842 C14H12O2+ 1 212.0832 4.65
212.1181 C14[13]CH15O+ 1 212.1156 11.61
213.1282 C15H17O+ 1 213.1274 3.81
214.1331 C15H18O+ 1 214.1352 -9.71
215.089 C10H15O5+ 2 215.0914 -11.01
216.095 C17H12+ 2 216.0934 7.4
217.1038 C17H13+ 2 217.1012 11.98
218.0745 C16H10O+ 1 218.0726 8.53
218.1094 C17H14+ 2 218.109 2.01
219.0819 C16H11O+ 1 219.0804 6.56
219.119 C17H15+ 2 219.1168 9.88
220.0884 C16H12O+ 1 220.0883 0.8
220.1267 C17H16+ 2 220.1247 9.42
221.0985 C16H13O+ 1 221.0961 10.9
221.133 C17H17+ 2 221.1325 2.51
222.1052 C16H14O+ 1 222.1039 5.63
223.1137 C16H15O+ 1 223.1117 8.61
224.121 C16H16O+ 1 224.1196 6.48
225.0894 C15H13O2+ 1 225.091 -7.12
225.1292 C16H17O+ 1 225.1274 8.08
226.1333 C15[13]CH17O+ 1 226.1313 8.77
227.1436 C16H19O+ 1 227.143 2.39
229.1039 C18H13+ 2 229.1012 11.75
230.109 C18H14+ 1 230.109 -0.15
231.0816 C17H11O+ 1 231.0804 4.95
231.1178 C18H15+ 2 231.1168 4.36
232.0884 C17H12O+ 1 232.0883 0.75
232.1255 C18H16+ 2 232.1247 3.56
233.0984 C17H13O+ 1 233.0961 10.09
233.1346 C18H17+ 2 233.1325 9.14
234.1048 C17H14O+ 1 234.1039 3.62
234.1394 C18H18+ 1 234.1403 -3.76
235.1136 C17H15O+ 1 235.1117 7.96
235.1493 C18H19+ 2 235.1481 5.16
236.1203 C17H16O+ 1 236.1196 2.94
237.1291 C17H17O+ 1 237.1274 7.24
238.102 C16H14O2+ 1 238.0988 13.43
238.1366 C17H18O+ 1 238.1352 5.64
239.1436 C17H19O+ 1 239.143 2.54
240.1503 C17H20O+ 1 240.1509 -2.23
243.1174 C19H15+ 2 243.1168 2.3
244.0887 C18H12O+ 1 244.0883 1.84
244.1282 C12H20O5+ 2 244.1305 -9.71
245.098 C18H13O+ 1 245.0961 7.62
245.1367 C12H21O5+ 2 245.1384 -6.93
246.1049 C18H14O+ 1 246.1039 4.18
247.1146 C18H15O+ 1 247.1117 11.57
247.1526 C12H23O5+ 2 247.154 -5.76
248.1208 C18H16O+ 1 248.1196 4.85
248.152 C19H20+ 1 248.156 -16.07
249.0937 C17H13O2+ 1 249.091 10.65
249.1292 C18H17O+ 1 249.1274 7.23
250.1011 C17H14O2+ 1 250.0988 9.03
250.1365 C18H18O+ 1 250.1352 5.06
251.11 C17H15O2+ 1 251.1067 13.21
251.1453 C18H19O+ 1 251.143 8.9
252.1149 C17H16O2+ 1 252.1145 1.66
252.1499 C17[13]CH19O+ 1 252.1469 11.79
253.1617 C18H21O+ 1 253.1587 12.04
254.1627 C17[13]CH21O+ 1 254.1626 0.43
255.1208 C13H19O5+ 2 255.1227 -7.27
258.1049 C19H14O+ 1 258.1039 3.88
259.1138 C19H15O+ 1 259.1117 8.11
260.1232 C19H16O+ 1 260.1196 13.81
261.1279 C19H17O+ 1 261.1274 1.86
262.1356 C19H18O+ 1 262.1352 1.37
263.1448 C19H19O+ 1 263.143 6.59
263.1813 C20H23+ 2 263.1794 7.1
264.1148 C18H16O2+ 1 264.1145 1.3
264.1535 C19H20O+ 1 264.1509 9.86
264.1835 C19[13]CH23+ 1 264.1833 0.59
265.1619 C19H21O+ 1 265.1587 12.26
266.1644 C18[13]CH21O+ 1 266.1626 6.84
267.1383 C18H19O2+ 1 267.138 1.42
267.1659 C18[13]CH22O+ 1 267.1704 -16.81
273.1305 C20H17O+ 1 273.1274 11.35
274.1366 C20H18O+ 1 274.1352 4.95
275.144 C20H19O+ 1 275.143 3.31
276.1482 C20H20O+ 1 276.1509 -9.62
277.1248 C19H17O2+ 1 277.1223 9.14
277.1609 C20H21O+ 1 277.1587 8.12
278.172 C20H22O+ 1 278.1665 19.76
279.1417 C19H19O2+ 1 279.138 13.24
279.1787 C20H23O+ 1 279.1743 15.53
280.1445 C19H20O2+ 1 280.1458 -4.61
280.1832 C20H24O+ 1 280.1822 3.51
287.1459 C21H19O+ 1 287.143 10.07
288.1546 C21H20O+ 1 288.1509 12.87
291.1388 C20H19O2+ 1 291.138 2.95
293.1546 C20H21O2+ 1 293.1536 3.24
294.159 C20H22O2+ 1 294.1614 -8.26
PK$NUM_PEAK: 213
PK$PEAK: m/z int. rel.int.
115.0555 7828 217
116.0622 1888 52
117.071 4516 125
119.0498 332 9
119.086 4296 119
121.0657 19068 530
122.0691 2196 61
123.0818 984 27
127.0558 760 21
128.0626 6740 187
129.0704 7368 205
130.0785 2580 71
131.05 2896 80
131.0862 6704 186
132.0571 1516 42
132.0903 1140 31
133.0654 2212 61
133.102 6772 188
134.0695 388 10
134.1061 616 17
135.0815 29216 813
136.0848 2652 73
137.0603 1624 45
137.0963 600 16
139.0764 516 14
141.0712 6840 190
142.079 6592 183
143.0862 6512 181
144.0577 3156 87
144.0937 1820 50
145.0656 12884 358
145.1022 4536 126
146.0732 10352 288
146.107 716 19
147.0808 6144 171
147.1173 1064 29
148.0862 952 26
149.0974 1596 44
152.064 1988 55
153.0707 2388 66
154.0779 1484 41
155.0866 4196 116
156.0946 1420 39
157.0664 3468 96
157.102 5180 144
158.0736 12212 339
158.1066 872 24
159.0813 18608 517
159.1176 1852 51
160.0878 3900 108
160.1224 376 10
161.0973 35892 999
162.1007 3532 98
163.1142 360 10
165.0714 4488 124
165.094 528 14
166.078 4040 112
167.0869 3040 84
168.057 444 12
168.0938 1948 54
169.0657 2000 55
169.1029 2408 67
170.0739 3348 93
170.1092 564 15
171.0818 9472 263
171.1181 1528 42
172.0889 10444 290
173.0969 10924 304
174.1011 1544 42
175.1135 2372 66
176.1175 588 16
177.0717 640 17
177.0942 944 26
178.0786 4324 120
179.0862 3892 108
180.0949 2604 72
181.0667 4256 118
181.1026 3232 89
182.073 2792 77
182.1082 1028 28
183.0826 3564 99
183.1184 1816 50
184.09 2624 73
185.0976 27816 774
186.1021 5484 152
187.1133 10808 300
188.1169 1520 42
189.0719 864 24
189.092 2416 67
189.1314 704 19
190.0799 720 20
191.0873 1868 51
192.095 2488 69
193.1027 5836 162
194.0744 1516 42
194.108 2308 64
195.0819 8828 245
195.1184 2064 57
196.0894 11828 329
196.1232 640 17
197.0974 7372 205
197.1327 564 15
198.1043 2392 66
199.1129 3260 90
200.1167 588 16
201.0957 328 9
201.1246 328 9
202.0793 860 23
203.0873 1732 48
204.0951 1880 52
205.0664 548 15
205.1019 3328 92
206.0752 596 16
206.1096 3104 86
207.0821 2080 57
207.1175 2556 71
208.0897 5912 164
208.1243 800 22
209.0974 16944 471
209.1358 868 24
210.104 10524 292
211.1132 18400 512
212.0842 352 9
212.1181 4732 131
213.1282 2472 68
214.1331 560 15
215.089 820 22
216.095 1184 32
217.1038 1664 46
218.0745 460 12
218.1094 1620 45
219.0819 1636 45
219.119 1952 54
220.0884 1504 41
220.1267 3092 86
221.0985 5100 141
221.133 1556 43
222.1052 9160 254
223.1137 13784 383
224.121 6012 167
225.0894 456 12
225.1292 5516 153
226.1333 1104 30
227.1436 624 17
229.1039 700 19
230.109 852 23
231.0816 1128 31
231.1178 1172 32
232.0884 1600 44
232.1255 372 10
233.0984 2932 81
233.1346 1236 34
234.1048 2404 66
234.1394 440 12
235.1136 5308 147
235.1493 940 26
236.1203 6092 169
237.1291 7440 207
238.102 448 12
238.1366 5688 158
239.1436 2312 64
240.1503 1036 28
243.1174 464 12
244.0887 356 9
244.1282 300 8
245.098 1660 46
245.1367 584 16
246.1049 1428 39
247.1146 2760 76
247.1526 448 12
248.1208 2296 63
248.152 304 8
249.0937 552 15
249.1292 3596 100
250.1011 348 9
250.1365 2700 75
251.11 660 18
251.1453 5312 147
252.1149 424 11
252.1499 988 27
253.1617 2972 82
254.1627 548 15
255.1208 516 14
258.1049 792 22
259.1138 2272 63
260.1232 1036 28
261.1279 2036 56
262.1356 1280 35
263.1448 1984 55
263.1813 2732 76
264.1148 640 17
264.1535 1152 32
264.1835 572 15
265.1619 12308 342
266.1644 2752 76
267.1383 504 14
267.1659 300 8
273.1305 2048 57
274.1366 756 21
275.144 800 22
276.1482 316 8
277.1248 432 12
277.1609 520 14
278.172 560 15
279.1417 480 13
279.1787 1688 46
280.1445 340 9
280.1832 1732 48
287.1459 492 13
288.1546 628 17
291.1388 312 8
293.1546 560 15
294.159 320 8
//
