ACCESSION: MSBNK-Athens_Univ-AU107611
RECORD_TITLE: Methylprednisolone; LC-ESI-QTOF; MS2; HILIC; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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$FOCUSED_ION: BASE_PEAK 375.2162
MS$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: splash10-06y9-0940000000-2c5d5d6eb41264f52022
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0536 C9H7+ 1 115.0542 -5.06
116.0592 C9H8+ 1 116.0621 -24.26
117.0699 C9H9+ 1 117.0699 0.49
119.0852 C9H11+ 1 119.0855 -2.48
121.0639 C8H9O+ 1 121.0648 -7.23
122.0675 C7[13]CH9O+ 1 122.0687 -10.05
123.0781 C8H11O+ 1 123.0804 -19.18
127.0543 C10H7+ 1 127.0542 0.4
128.0615 C10H8+ 1 128.0621 -4.48
129.0692 C10H9+ 1 129.0699 -4.95
130.0752 C10H10+ 1 130.0777 -19.15
131.0488 C9H7O+ 1 131.0491 -2.68
131.0853 C10H11+ 1 131.0855 -1.51
132.0557 C9H8O+ 1 132.057 -9.59
133.0641 C9H9O+ 1 133.0648 -5.49
133.1007 C10H13+ 1 133.1012 -3.64
135.0796 C9H11O+ 1 135.0804 -6.51
136.0833 C8[13]CH11O+ 1 136.0843 -7.51
137.0594 C8H9O2+ 1 137.0597 -2.3
137.0954 C9H13O+ 1 137.0961 -5.39
141.069 C11H9+ 1 141.0699 -6.09
142.0767 C11H10+ 1 142.0777 -7.26
143.085 C11H11+ 1 143.0855 -3.75
144.0562 C10H8O+ 1 144.057 -5.34
144.0918 C11H12+ 1 144.0934 -10.67
145.0643 C10H9O+ 1 145.0648 -3.57
145.1006 C11H13+ 1 145.1012 -3.75
146.0714 C10H10O+ 1 146.0726 -8.53
147.079 C10H11O+ 1 147.0804 -10.05
147.1165 C11H15+ 1 147.1168 -1.98
149.096 C10H13O+ 1 149.0961 -0.43
150.101 C10H14O+ 1 150.1039 -19.58
152.0618 C12H8+ 1 152.0621 -1.84
153.0681 C12H9+ 1 153.0699 -11.61
154.0755 C12H10+ 1 154.0777 -14.06
155.085 C12H11+ 1 155.0855 -3.14
156.0916 C12H12+ 1 156.0934 -11.33
157.0637 C11H9O+ 1 157.0648 -6.96
157.0999 C12H13+ 1 157.1012 -8.11
158.0715 C11H10O+ 1 158.0726 -6.85
158.1065 C12H14+ 1 158.109 -16.11
159.0791 C11H11O+ 1 159.0804 -8.66
159.1158 C12H15+ 1 159.1168 -6.53
160.0847 C11H12O+ 1 160.0883 -22.49
161.0951 C11H13O+ 1 161.0961 -6.43
162.0984 C10[13]CH13O+ 1 162.1 -9.96
165.0694 C13H9+ 1 165.0699 -2.6
166.0765 C13H10+ 1 166.0777 -7.05
167.0843 C13H11+ 1 167.0855 -7.64
168.092 C13H12+ 1 168.0934 -8.24
169.0646 C12H9O+ 1 169.0648 -1.42
169.0993 C13H13+ 1 169.1012 -10.93
170.0712 C12H10O+ 1 170.0726 -8.28
170.1072 C13H14+ 1 170.109 -10.8
171.0795 C12H11O+ 1 171.0804 -5.78
171.1161 C13H15+ 1 171.1168 -4.38
172.0871 C12H12O+ 1 172.0883 -6.81
173.0947 C12H13O+ 1 173.0961 -7.88
173.1329 C13H17+ 1 173.1325 2.47
174.0999 C11[13]CH13O+ 1 174.1 -0.74
175.1112 C12H15O+ 1 175.1117 -3.08
177.0684 C14H9+ 1 177.0699 -8.11
177.089 C11H13O2+ 1 177.091 -11.05
178.0763 C14H10+ 1 178.0777 -7.63
179.0845 C14H11+ 1 179.0855 -5.66
180.0903 C14H12+ 1 180.0934 -16.93
181.0635 C13H9O+ 1 181.0648 -7.18
181.1004 C14H13+ 1 181.1012 -4.08
182.0704 C13H10O+ 1 182.0726 -12.31
182.1079 C14H14+ 1 182.109 -5.93
183.079 C13H11O+ 1 183.0804 -7.62
183.1156 C14H15+ 1 183.1168 -6.94
184.086 C13H12O+ 1 184.0883 -12.08
185.095 C13H13O+ 1 185.0961 -6.01
186.0996 C12[13]CH13O+ 1 186.1 -2.38
187.1103 C13H15O+ 1 187.1117 -7.56
188.115 C12[13]CH15O+ 1 188.1156 -3.56
189.0681 C15H9+ 1 189.0699 -9.31
189.0898 C12H13O2+ 1 189.091 -6.35
190.0749 C15H10+ 1 190.0777 -14.79
191.084 C15H11+ 1 191.0855 -7.78
192.0921 C15H12+ 1 192.0934 -6.47
193.1002 C15H13+ 1 193.1012 -5.24
194.0727 C14H10O+ 1 194.0726 0.25
194.1072 C15H14+ 1 194.109 -9.04
195.0797 C14H11O+ 1 195.0804 -3.82
195.1152 C15H15+ 1 195.1168 -8.19
196.087 C14H12O+ 1 196.0883 -6.42
197.0941 C14H13O+ 1 197.0961 -9.98
197.1312 C15H17+ 1 197.1325 -6.41
198.1016 C14H14O+ 1 198.1039 -11.88
199.1106 C14H15O+ 1 199.1117 -5.72
200.1171 C14H16O+ 1 200.1196 -12.23
202.0764 C16H10+ 1 202.0777 -6.23
203.0835 C16H11+ 1 203.0855 -9.98
204.091 C16H12+ 1 204.0934 -11.56
205.0998 C16H13+ 1 205.1012 -6.68
206.1063 C16H14+ 1 206.109 -13.09
207.0788 C15H11O+ 1 207.0804 -7.8
207.1152 C16H15+ 1 207.1168 -8.05
208.0873 C15H12O+ 1 208.0883 -4.7
208.1219 C16H16+ 1 208.1247 -13
209.0954 C15H13O+ 1 209.0961 -3.23
210.1021 C15H14O+ 1 210.1039 -8.83
211.1104 C15H15O+ 1 211.1117 -6.4
212.116 C14[13]CH15O+ 1 212.1156 1.57
213.1256 C15H17O+ 1 213.1274 -8.63
215.0843 C17H11+ 1 215.0855 -5.7
216.0911 C17H12+ 1 216.0934 -10.6
217.0998 C17H13+ 1 217.1012 -6.37
218.1088 C17H14+ 1 218.109 -1.01
219.0785 C16H11O+ 1 219.0804 -9.03
219.1171 C17H15+ 1 219.1168 1.24
220.0877 C16H12O+ 1 220.0883 -2.77
220.1235 C17H16+ 1 220.1247 -5.07
221.0948 C16H13O+ 1 221.0961 -5.7
221.1309 C17H17+ 1 221.1325 -7.31
222.1028 C16H14O+ 1 222.1039 -5.08
223.1107 C16H15O+ 1 223.1117 -4.48
224.1177 C16H16O+ 1 224.1196 -8.28
225.1256 C16H17O+ 1 225.1274 -8.02
226.131 C15[13]CH17O+ 1 226.1313 -1.12
227.1429 C16H19O+ 1 227.143 -0.64
228.0934 C18H12+ 1 228.0934 0.04
229.0984 C18H13+ 1 229.1012 -12.05
230.1064 C18H14+ 1 230.109 -11.28
231.0788 C17H11O+ 1 231.0804 -7.08
231.1159 C18H15+ 1 231.1168 -4.11
232.0871 C17H12O+ 1 232.0883 -4.85
233.0958 C17H13O+ 1 233.0961 -1.28
233.1351 C18H17+ 2 233.1325 11.04
234.1021 C17H14O+ 1 234.1039 -7.78
235.1102 C17H15O+ 1 235.1117 -6.39
235.1454 C18H19+ 1 235.1481 -11.56
236.1185 C17H16O+ 1 236.1196 -4.59
237.0909 C16H13O2+ 1 237.091 -0.32
237.1262 C17H17O+ 1 237.1274 -5.15
238.096 C16H14O2+ 1 238.0988 -12.07
238.1328 C17H18O+ 1 238.1352 -10
239.1398 C17H19O+ 1 239.143 -13.76
240.1449 C17H20O+ 1 240.1509 -24.68
243.1172 C19H15+ 2 243.1168 1.51
245.0953 C18H13O+ 1 245.0961 -3.36
245.1309 C19H17+ 1 245.1325 -6.33
246.102 C18H14O+ 1 246.1039 -7.61
247.1097 C18H15O+ 1 247.1117 -8.4
248.1177 C18H16O+ 1 248.1196 -7.43
249.089 C17H13O2+ 1 249.091 -8.21
249.1258 C18H17O+ 1 249.1274 -6.54
250.1326 C18H18O+ 1 250.1352 -10.41
251.106 C17H15O2+ 1 251.1067 -2.63
251.1414 C18H19O+ 1 251.143 -6.71
252.1461 C17[13]CH19O+ 1 252.1469 -3.4
253.1579 C18H21O+ 1 253.1587 -3.16
255.1156 C20H15+ 1 255.1168 -4.88
256.1236 C20H16+ 1 256.1247 -3.98
258.1023 C19H14O+ 1 258.1039 -6.1
259.1105 C19H15O+ 1 259.1117 -4.81
260.1186 C19H16O+ 1 260.1196 -3.54
261.1262 C19H17O+ 1 261.1274 -4.5
262.1329 C19H18O+ 1 262.1352 -8.99
263.1058 C18H15O2+ 1 263.1067 -3.25
263.1406 C19H19O+ 1 263.143 -9.42
263.1795 C20H23+ 2 263.1794 0.36
264.1143 C18H16O2+ 1 264.1145 -0.7
264.1483 C19H20O+ 1 264.1509 -9.61
265.1201 C18H17O2+ 1 265.1223 -8.25
265.1576 C19H21O+ 1 265.1587 -4.03
266.1313 C18H18O2+ 1 266.1301 4.39
266.1611 C18[13]CH21O+ 1 266.1626 -5.64
267.1351 C18H19O2+ 1 267.138 -10.76
273.1252 C20H17O+ 1 273.1274 -8.1
274.1304 C20H18O+ 1 274.1352 -17.4
275.1386 C20H19O+ 1 275.143 -16.23
277.1207 C19H17O2+ 1 277.1223 -5.87
277.1584 C20H21O+ 1 277.1587 -1.21
278.1685 C20H22O+ 1 278.1665 7.11
279.1383 C19H19O2+ 1 279.138 1.35
279.1733 C20H23O+ 1 279.1743 -3.75
280.1788 C20H24O+ 1 280.1822 -12.01
281.1856 C20H25O+ 1 281.19 -15.78
287.1426 C21H19O+ 1 287.143 -1.55
PK$NUM_PEAK: 182
PK$PEAK: m/z int. rel.int.
115.0536 5376 260
116.0592 932 45
117.0699 3344 162
119.0852 2948 143
121.0639 12408 602
122.0675 1284 62
123.0781 332 16
127.0543 752 36
128.0615 4864 236
129.0692 3756 182
130.0752 1984 96
131.0488 1388 67
131.0853 4848 235
132.0557 604 29
133.0641 1660 80
133.1007 4640 225
135.0796 19424 942
136.0833 1948 94
137.0594 1140 55
137.0954 328 15
141.069 4224 205
142.0767 4756 230
143.085 4436 215
144.0562 2200 106
144.0918 1236 59
145.0643 8132 394
145.1006 3204 155
146.0714 6092 295
147.079 4536 220
147.1165 1332 64
149.096 1008 48
150.101 344 16
152.0618 1232 59
153.0681 1736 84
154.0755 1120 54
155.085 3464 168
156.0916 1592 77
157.0637 2228 108
157.0999 3468 168
158.0715 7912 383
158.1065 604 29
159.0791 11244 545
159.1158 1764 85
160.0847 2940 142
161.0951 20584 999
162.0984 2604 126
165.0694 2788 135
166.0765 1928 93
167.0843 1960 95
168.092 1352 65
169.0646 784 38
169.0993 1920 93
170.0712 2016 97
170.1072 432 20
171.0795 6516 316
171.1161 804 39
172.0871 6936 336
173.0947 6296 305
173.1329 452 21
174.0999 876 42
175.1112 1324 64
177.0684 320 15
177.089 464 22
178.0763 3216 156
179.0845 2628 127
180.0903 1248 60
181.0635 3100 150
181.1004 1856 90
182.0704 1756 85
182.1079 888 43
183.079 2504 121
183.1156 1620 78
184.086 2516 122
185.095 19528 947
186.0996 2612 126
187.1103 6400 310
188.115 800 38
189.0681 396 19
189.0898 1096 53
190.0749 784 38
191.084 1396 67
192.0921 1688 81
193.1002 4768 231
194.0727 1232 59
194.1072 1552 75
195.0797 6980 338
195.1152 1200 58
196.087 7404 359
197.0941 5224 253
197.1312 528 25
198.1016 1684 81
199.1106 2240 108
200.1171 548 26
202.0764 1196 58
203.0835 1640 79
204.091 1288 62
205.0998 2596 125
206.1063 1660 80
207.0788 1384 67
207.1152 1836 89
208.0873 4244 205
208.1219 476 23
209.0954 11132 540
210.1021 6572 318
211.1104 11488 557
212.116 2932 142
213.1256 1816 88
215.0843 616 29
216.0911 736 35
217.0998 868 42
218.1088 1308 63
219.0785 740 35
219.1171 872 42
220.0877 1028 49
220.1235 1420 68
221.0948 3820 185
221.1309 948 46
222.1028 6500 315
223.1107 9980 484
224.1177 4040 196
225.1256 3604 174
226.131 884 42
227.1429 400 19
228.0934 308 14
229.0984 428 20
230.1064 708 34
231.0788 480 23
231.1159 508 24
232.0871 728 35
233.0958 2324 112
233.1351 592 28
234.1021 1796 87
235.1102 3816 185
235.1454 536 26
236.1185 4368 211
237.0909 392 19
237.1262 5468 265
238.096 308 14
238.1328 2804 136
239.1398 1468 71
240.1449 580 28
243.1172 404 19
245.0953 1132 54
245.1309 328 15
246.102 1344 65
247.1097 1780 86
248.1177 1832 88
249.089 464 22
249.1258 3180 154
250.1326 1932 93
251.106 448 21
251.1414 3196 155
252.1461 628 30
253.1579 1616 78
255.1156 316 15
256.1236 352 17
258.1023 572 27
259.1105 1512 73
260.1186 944 45
261.1262 1348 65
262.1329 564 27
263.1058 488 23
263.1406 1060 51
263.1795 1576 76
264.1143 440 21
264.1483 960 46
265.1201 416 20
265.1576 8108 393
266.1313 400 19
266.1611 2060 99
267.1351 312 15
273.1252 1308 63
274.1304 344 16
275.1386 448 21
277.1207 344 16
277.1584 560 27
278.1685 308 14
279.1383 324 15
279.1733 1616 78
280.1788 736 35
281.1856 336 16
287.1426 568 27
//
