ACCESSION: MSBNK-Athens_Univ-AU281006
RECORD_TITLE: 6a_Methylprednisolone; LC-ESI-QTOF; MS2; CE: Ramp 23.1-34.7 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 23.1-34.7 eV
AC$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 8.704 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$FOCUSED_ION: BASE_PEAK 375.2168
MS$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$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-01p9-0891000000-e86c35024b64913f6cf9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0544 C5H7+ 1 67.0542 2.03
69.0333 C4H5O+ 1 69.0335 -3.4
71.0492 C4H7O+ 1 71.0491 0.61
81.0705 C6H9+ 1 81.0699 8.12
93.0701 C7H9+ 1 93.0699 2.93
105.0687 C8H9+ 1 105.0699 -11.65
107.0861 C8H11+ 1 107.0855 5.03
109.1027 C8H13+ 1 109.1012 13.53
115.0525 C9H7+ 1 115.0542 -14.59
117.0685 C9H9+ 1 117.0699 -11.85
119.0857 C9H11+ 1 119.0855 1.07
121.0638 C8H9O+ 1 121.0648 -8.18
121.1002 C9H13+ 1 121.1012 -8.43
122.0658 C7[13]CH9O+ 1 122.0687 -23.4
123.0796 C8H11O+ 1 123.0804 -6.79
125.0587 C7H9O2+ 1 125.0597 -8.19
128.0623 C10H8+ 1 128.0621 2.09
129.0678 C10H9+ 1 129.0699 -15.85
130.0757 C10H10+ 1 130.0777 -15.75
131.0841 C10H11+ 1 131.0855 -10.65
133.0997 C10H13+ 1 133.1012 -10.87
135.0792 C9H11O+ 1 135.0804 -9.31
136.0825 C8[13]CH11O+ 1 136.0843 -13.57
137.0573 C8H9O2+ 1 137.0597 -17.33
137.0947 C9H13O+ 1 137.0961 -9.95
139.0742 C8H11O2+ 1 139.0754 -8.66
142.076 C11H10+ 1 142.0777 -12.31
143.0846 C11H11+ 1 143.0855 -6.74
144.092 C11H12+ 1 144.0934 -9.28
145.0631 C10H9O+ 1 145.0648 -11.64
145.0998 C11H13+ 1 145.1012 -9.46
146.07 C10H10O+ 1 146.0726 -18.06
146.1032 C10[13]CH13+ 1 146.1051 -13.02
147.0796 C10H11O+ 1 147.0804 -5.96
147.1145 C11H15+ 1 147.1168 -16.11
148.0833 C9[13]CH11O+ 1 148.0843 -7.07
149.0945 C10H13O+ 1 149.0961 -10.74
150.1007 C9[13]CH13O+ 1 150.1 4.71
151.072 C9H11O2+ 1 151.0754 -22.51
153.0897 C9H13O2+ 1 153.091 -8.37
155.0689 C8H11O3+ 1 155.0703 -8.84
157.0999 C12H13+ 1 157.1012 -8.07
158.0718 C11H10O+ 1 158.0726 -4.95
159.0792 C11H11O+ 1 159.0804 -7.82
159.1158 C12H15+ 1 159.1168 -6.58
161.0949 C11H13O+ 1 161.0961 -7.29
162.098 C10[13]CH13O+ 1 162.1 -12.21
163.076 C10H11O2+ 1 163.0754 3.77
163.1097 C11H15O+ 1 163.1117 -12.68
165.0892 C10H13O2+ 1 165.091 -10.96
166.093 C9[13]CH13O2+ 1 166.0949 -11.52
169.1012 C13H13+ 1 169.1012 -0.15
171.0783 C12H11O+ 1 171.0804 -12.41
171.117 C13H15+ 1 171.1168 1.16
172.0865 C12H12O+ 1 172.0883 -10.3
172.1185 C12[13]CH15+ 1 172.1207 -13.18
173.0939 C12H13O+ 1 173.0961 -12.38
173.1312 C13H17+ 1 173.1325 -7.19
174.0985 C11[13]CH13O+ 1 174.1 -8.42
175.072 C11H11O2+ 1 175.0754 -18.93
175.1103 C12H15O+ 1 175.1117 -8.25
176.114 C11[13]CH15O+ 1 176.1156 -9.31
177.0896 C11H13O2+ 1 177.091 -7.9
179.1083 C11H15O2+ 1 179.1067 9.4
183.078 C13H11O+ 1 183.0804 -13.15
183.1006 C10H15O3+ 1 183.1016 -5.27
183.1167 C14H15+ 1 183.1168 -0.7
185.0949 C13H13O+ 1 185.0961 -6.66
186.0986 C12[13]CH13O+ 1 186.1 -7.57
187.1102 C13H15O+ 1 187.1117 -8.22
188.1139 C12[13]CH15O+ 1 188.1156 -9.2
189.0899 C12H13O2+ 1 189.091 -5.63
189.1245 C13H17O+ 1 189.1274 -15.04
190.0935 C11[13]CH13O2+ 1 190.0949 -7.64
191.1064 C12H15O2+ 1 191.1067 -1.2
191.141 C13H19O+ 1 191.143 -10.84
192.1146 C12H16O2+ 1 192.1145 0.53
193.0991 C15H13+ 1 193.1012 -10.66
193.1204 C12H17O2+ 1 193.1223 -9.92
195.0805 C14H11O+ 1 195.0804 0.25
195.1147 C15H15+ 1 195.1168 -11.1
196.0905 C14H12O+ 1 196.0883 11.3
197.0955 C14H13O+ 1 197.0961 -3.04
198.1011 C13[13]CH13O+ 1 198.1 5.83
199.1102 C14H15O+ 1 199.1117 -7.68
200.1169 C13[13]CH15O+ 1 200.1156 6.13
201.0899 C13H13O2+ 1 201.091 -5.45
201.1261 C14H17O+ 1 201.1274 -6.39
202.1284 C13[13]CH17O+ 1 202.1313 -14.36
203.1381 C14H19O+ 1 203.143 -24.52
205.1213 C13H17O2+ 1 205.1223 -5.1
208.0866 C15H12O+ 1 208.0883 -8.03
209.0948 C15H13O+ 1 209.0961 -6.1
209.1315 C16H17+ 1 209.1325 -4.82
210.1011 C15H14O+ 1 210.1039 -13.48
211.1103 C15H15O+ 1 211.1117 -6.89
212.1156 C14[13]CH15O+ 1 212.1156 -0.38
213.1261 C15H17O+ 1 213.1274 -6.13
214.1299 C14[13]CH17O+ 1 214.1313 -6.42
215.1055 C14H15O2+ 1 215.1067 -5.21
215.1409 C15H19O+ 1 215.143 -9.8
219.136 C14H19O2+ 1 219.138 -8.71
220.1224 C17H16+ 1 220.1247 -10.25
221.0986 C16H13O+ 1 221.0961 11.32
222.1021 C16H14O+ 1 222.1039 -8.03
223.1094 C16H15O+ 1 223.1117 -10.45
224.1177 C16H16O+ 1 224.1196 -8.43
225.1265 C16H17O+ 1 225.1274 -3.81
226.1313 C15[13]CH17O+ 1 226.1313 0.18
227.1063 C15H15O2+ 1 227.1067 -1.75
227.1419 C16H19O+ 1 227.143 -5.09
228.1459 C15[13]CH19O+ 1 228.1469 -4.78
229.1247 C15H17O2+ 1 229.1223 10.29
231.1371 C15H19O2+ 1 231.138 -3.8
232.1406 C15H20O2+ 1 232.1458 -22.39
233.0956 C17H13O+ 1 233.0961 -2.27
233.1307 C18H17+ 1 233.1325 -7.79
235.1109 C17H15O+ 1 235.1117 -3.69
235.1468 C18H19+ 1 235.1481 -5.75
236.1173 C17H16O+ 1 236.1196 -9.51
237.1264 C17H17O+ 1 237.1274 -4.27
238.1327 C17H18O+ 1 238.1352 -10.51
239.1414 C17H19O+ 1 239.143 -6.98
240.1462 C17H20O+ 1 240.1509 -19.34
241.1578 C17H21O+ 1 241.1587 -3.51
245.1295 C19H17+ 1 245.1325 -12.25
246.1022 C18H14O+ 1 246.1039 -7.07
247.1099 C18H15O+ 1 247.1117 -7.47
248.1175 C18H16O+ 1 248.1196 -8.37
249.1258 C18H17O+ 1 249.1274 -6.49
250.1298 C18H18O+ 1 250.1352 -21.46
251.1043 C17H15O2+ 1 251.1067 -9.33
251.1424 C18H19O+ 1 251.143 -2.57
252.1463 C17[13]CH19O+ 1 252.1469 -2.7
253.1581 C18H21O+ 1 253.1587 -2.52
254.1612 C17[13]CH21O+ 1 254.1626 -5.42
255.1351 C17H19O2+ 1 255.138 -11.18
255.1726 C18H23O+ 1 255.1743 -6.89
256.1785 C17[13]CH23O+ 1 256.1782 0.9
259.11 C19H15O+ 1 259.1117 -6.71
260.1191 C19H16O+ 1 260.1196 -1.74
261.127 C19H17O+ 1 261.1274 -1.51
262.1312 C19H18O+ 1 262.1352 -15.26
263.1415 C19H19O+ 1 263.143 -5.9
263.1764 C20H23+ 1 263.1794 -11.56
264.1526 C19H20O+ 1 264.1509 6.44
265.1208 C18H17O2+ 1 265.1223 -5.72
265.1578 C19H21O+ 1 265.1587 -3.32
266.1246 C18H18O2+ 1 266.1301 -20.96
266.1627 C18[13]CH21O+ 1 266.1626 0.39
267.1375 C18H19O2+ 1 267.138 -1.53
267.1723 C19H23O+ 1 267.1743 -7.72
268.1407 C17[13]CH19O2+ 1 268.1419 -4.49
269.1533 C18H21O2+ 1 269.1536 -1.01
273.127 C20H17O+ 1 273.1274 -1.43
274.1333 C20H18O+ 1 274.1352 -6.81
275.1423 C20H19O+ 1 275.143 -2.83
275.178 C21H23+ 1 275.1794 -5.05
276.1488 C19[13]CH19O+ 1 276.1469 6.75
277.1581 C20H21O+ 1 277.1587 -2.2
278.1637 C20H22O+ 1 278.1665 -9.98
279.1374 C19H19O2+ 1 279.138 -1.96
279.1735 C20H23O+ 1 279.1743 -3.19
280.1424 C18[13]CH19O2+ 1 280.1419 1.9
280.1803 C20H24O+ 1 280.1822 -6.67
281.1874 C20H25O+ 1 281.19 -9.35
282.1917 C19[13]CH25O+ 1 282.1939 -7.88
283.1303 C18H19O3+ 1 283.1329 -9.18
285.1485 C18H21O3+ 1 285.1485 -0.25
288.1513 C21H20O+ 1 288.1509 1.58
289.1534 C20[13]CH20O+ 1 289.1548 -4.9
290.1693 C21H22O+ 1 290.1665 9.56
291.1736 C21H23O+ 1 291.1743 -2.61
292.1764 C21H24O+ 1 292.1822 -19.77
293.1509 C20H21O2+ 1 293.1536 -9.16
293.1898 C21H25O+ 1 293.19 -0.54
294.1921 C20[13]CH25O+ 1 294.1939 -6.03
295.1665 C20H23O2+ 1 295.1693 -9.25
295.1918 C17H27O4+ 1 295.1904 4.75
297.1474 C19H21O3+ 1 297.1485 -3.86
297.1842 C20H25O2+ 1 297.1849 -2.21
298.1518 C18[13]CH21O3+ 1 298.1524 -2.22
299.1982 C20H27O2+ 1 299.2006 -7.74
303.1738 C22H23O+ 1 303.1743 -1.79
304.1771 C21[13]CH23O+ 1 304.1782 -3.91
306.1613 C21H22O2+ 1 306.1614 -0.39
308.1754 C21H24O2+ 1 308.1771 -5.31
309.1838 C21H25O2+ 1 309.1849 -3.74
310.1861 C20[13]CH25O2+ 1 310.1888 -8.84
311.1633 C20H23O3+ 1 311.1642 -2.69
311.2021 C21H27O2+ 1 311.2006 5.04
315.1586 C19H23O4+ 1 315.1591 -1.69
321.1842 C22H25O2+ 1 321.1849 -2.22
322.1879 C21[13]CH25O2+ 1 322.1888 -2.73
329.2098 C21H29O3+ 1 329.2111 -4.16
339.1949 C22H27O3+ 1 339.1955 -1.69
340.2005 C21[13]CH27O3+ 1 340.1994 3.17
357.2048 C22H29O4+ 1 357.206 -3.51
358.2085 C21[13]CH29O4+ 1 358.2099 -4.02
PK$NUM_PEAK: 199
PK$PEAK: m/z int. rel.int.
67.0544 328 8
69.0333 316 8
71.0492 488 12
81.0705 308 8
93.0701 316 8
105.0687 416 10
107.0861 436 11
109.1027 308 8
115.0525 528 13
117.0685 480 12
119.0857 1012 26
121.0638 6164 162
121.1002 416 10
122.0658 316 8
123.0796 716 18
125.0587 832 21
128.0623 508 13
129.0678 624 16
130.0757 316 8
131.0841 1832 48
133.0997 1484 39
135.0792 22192 585
136.0825 2028 53
137.0573 1080 28
137.0947 1356 35
139.0742 576 15
142.076 372 9
143.0846 1180 31
144.092 476 12
145.0631 1820 48
145.0998 1940 51
146.07 776 20
146.1032 300 7
147.0796 3788 99
147.1145 1012 26
148.0833 384 10
149.0945 3164 83
150.1007 384 10
151.072 824 21
153.0897 360 9
155.0689 484 12
157.0999 888 23
158.0718 696 18
159.0792 5456 143
159.1158 576 15
161.0949 37860 999
162.098 3560 93
163.076 360 9
163.1097 408 10
165.0892 2972 78
166.093 340 8
169.1012 624 16
171.0783 1800 47
171.117 1340 35
172.0865 860 22
172.1185 328 8
173.0939 5068 133
173.1312 980 25
174.0985 752 19
175.072 336 8
175.1103 2868 75
176.114 444 11
177.0896 1552 40
179.1083 456 12
183.078 364 9
183.1006 796 21
183.1167 448 11
185.0949 22564 595
186.0986 3544 93
187.1102 14276 376
188.1139 2268 59
189.0899 2968 78
189.1245 688 18
190.0935 444 11
191.1064 452 11
191.141 416 10
192.1146 312 8
193.0991 536 14
193.1204 436 11
195.0805 676 17
195.1147 444 11
196.0905 528 13
197.0955 1524 40
198.1011 316 8
199.1102 3540 93
200.1169 564 14
201.0899 456 12
201.1261 1880 49
202.1284 324 8
203.1381 340 8
205.1213 572 15
208.0866 452 11
209.0948 2244 59
209.1315 428 11
210.1011 1376 36
211.1103 12340 325
212.1156 2052 54
213.1261 4620 121
214.1299 544 14
215.1055 368 9
215.1409 856 22
219.136 404 10
220.1224 336 8
221.0986 504 13
222.1021 888 23
223.1094 3220 84
224.1177 1492 39
225.1265 3764 99
226.1313 1024 27
227.1063 604 15
227.1419 2076 54
228.1459 332 8
229.1247 528 13
231.1371 2000 52
232.1406 628 16
233.0956 360 9
233.1307 520 13
235.1109 2928 77
235.1468 560 14
236.1173 1596 42
237.1264 9140 241
238.1327 3200 84
239.1414 4260 112
240.1462 1548 40
241.1578 972 25
245.1295 416 10
246.1022 444 11
247.1099 604 15
248.1175 920 24
249.1258 2196 57
250.1298 1236 32
251.1043 552 14
251.1424 8424 222
252.1463 1960 51
253.1581 22192 585
254.1612 3972 104
255.1351 528 13
255.1726 2712 71
256.1785 504 13
259.11 580 15
260.1191 380 10
261.127 1796 47
262.1312 768 20
263.1415 2620 69
263.1764 696 18
264.1526 888 23
265.1208 428 11
265.1578 4320 113
266.1246 324 8
266.1627 964 25
267.1375 1452 38
267.1723 356 9
268.1407 396 10
269.1533 800 21
273.127 560 14
274.1333 688 18
275.1423 1452 38
275.178 332 8
276.1488 340 8
277.1581 2860 75
278.1637 1584 41
279.1374 2852 75
279.1735 8632 227
280.1424 716 18
280.1803 11444 301
281.1874 4632 122
282.1917 936 24
283.1303 332 8
285.1485 372 9
288.1513 1364 35
289.1534 304 8
290.1693 512 13
291.1736 2076 54
292.1764 940 24
293.1509 1140 30
293.1898 3564 94
294.1921 836 22
295.1665 804 21
295.1918 316 8
297.1474 2368 62
297.1842 616 16
298.1518 484 12
299.1982 668 17
303.1738 5144 135
304.1771 1008 26
306.1613 552 14
308.1754 372 9
309.1838 2364 62
310.1861 632 16
311.1633 560 14
311.2021 860 22
315.1586 1000 26
321.1842 6372 168
322.1879 1936 51
329.2098 312 8
339.1949 7008 184
340.2005 1960 51
357.2048 8560 225
358.2085 2332 61
//
