ACCESSION: MSBNK-Athens_Univ-AU281003
RECORD_TITLE: 6a_Methylprednisolone; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 8.690 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$FOCUSED_ION: BASE_PEAK 375.2167
MS$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: splash10-01p9-0890000000-1dadd27f6a5166d35538
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0524 C9H7+ 1 115.0542 -16
117.0695 C9H9+ 1 117.0699 -3.11
119.0854 C9H11+ 1 119.0855 -1.45
121.0642 C8H9O+ 1 121.0648 -4.73
121.1001 C9H13+ 1 121.1012 -8.66
122.0673 C7[13]CH9O+ 1 122.0687 -11.75
123.0794 C8H11O+ 1 123.0804 -8.38
125.0586 C7H9O2+ 1 125.0597 -9.22
128.0609 C10H8+ 1 128.0621 -8.92
129.0687 C10H9+ 1 129.0699 -9.15
131.0849 C10H11+ 1 131.0855 -5.12
133.0631 C9H9O+ 1 133.0648 -12.47
133.0998 C10H13+ 1 133.1012 -10.29
134.1038 C9[13]CH13+ 1 134.1051 -9.57
135.0796 C9H11O+ 1 135.0804 -6.07
136.0831 C8[13]CH11O+ 1 136.0843 -9.34
137.059 C8H9O2+ 1 137.0597 -5
137.0945 C9H13O+ 1 137.0961 -11.33
139.0736 C8H11O2+ 1 139.0754 -12.53
141.0689 C11H9+ 1 141.0699 -7.25
142.078 C11H10+ 1 142.0777 2.26
143.0847 C11H11+ 1 143.0855 -5.77
144.0553 C10H8O+ 1 144.057 -11.91
145.0639 C10H9O+ 1 145.0648 -5.88
145.1008 C11H13+ 1 145.1012 -2.57
146.0709 C10H10O+ 1 146.0726 -11.62
147.0793 C10H11O+ 1 147.0804 -7.42
147.1154 C11H15+ 1 147.1168 -9.82
148.0822 C9[13]CH11O+ 1 148.0843 -14.47
149.095 C10H13O+ 1 149.0961 -7.55
150.0983 C9[13]CH13O+ 1 150.1 -10.99
151.0747 C9H11O2+ 1 151.0754 -4.25
151.1109 C10H15O+ 1 151.1117 -5.63
153.0904 C9H13O2+ 1 153.091 -3.86
155.0697 C8H11O3+ 1 155.0703 -3.61
155.0836 C12H11+ 1 155.0855 -12.46
157.0643 C11H9O+ 1 157.0648 -3.38
157.0995 C12H13+ 1 157.1012 -10.95
158.0718 C11H10O+ 1 158.0726 -5.39
159.0793 C11H11O+ 1 159.0804 -7.04
159.1155 C12H15+ 1 159.1168 -8.48
160.0845 C11H12O+ 1 160.0883 -23.7
161.0951 C11H13O+ 1 161.0961 -6.05
162.0986 C10[13]CH13O+ 1 162.1 -8.32
163.0754 C10H11O2+ 1 163.0754 0.31
163.1112 C11H15O+ 1 163.1117 -3.6
165.0902 C10H13O2+ 1 165.091 -5.05
166.0762 C13H10+ 1 166.0777 -9.24
169.0999 C13H13+ 1 169.1012 -7.66
171.0788 C12H11O+ 1 171.0804 -9.56
171.1153 C13H15+ 1 171.1168 -8.7
172.0867 C12H12O+ 1 172.0883 -8.87
172.1194 C12[13]CH15+ 1 172.1207 -7.83
173.0944 C12H13O+ 1 173.0961 -9.62
173.1313 C13H17+ 1 173.1325 -6.92
174.099 C11[13]CH13O+ 1 174.1 -5.67
175.0755 C11H11O2+ 1 175.0754 0.73
175.1101 C12H15O+ 1 175.1117 -9.41
175.148 C13H19+ 1 175.1481 -0.97
176.1146 C11[13]CH15O+ 1 176.1156 -5.66
177.0905 C11H13O2+ 1 177.091 -2.63
179.107 C11H15O2+ 1 179.1067 1.83
181.1016 C14H13+ 1 181.1012 2.18
183.0806 C13H11O+ 1 183.0804 0.8
183.1151 C14H15+ 1 183.1168 -9.25
184.0841 C13H12O+ 1 184.0883 -22.44
185.0949 C13H13O+ 1 185.0961 -6.36
186.0985 C12[13]CH13O+ 1 186.1 -7.88
187.1108 C13H15O+ 1 187.1117 -4.88
188.1144 C12[13]CH15O+ 1 188.1156 -6.72
189.0898 C12H13O2+ 1 189.091 -6.29
189.125 C13H17O+ 1 189.1274 -12.81
190.0938 C11[13]CH13O2+ 1 190.0949 -5.69
191.1051 C12H15O2+ 1 191.1067 -8.15
191.1413 C13H19O+ 1 191.143 -9.16
192.1145 C12H16O2+ 1 192.1145 -0.01
193.1016 C15H13+ 1 193.1012 2.06
195.0776 C14H11O+ 1 195.0804 -14.72
195.1157 C15H15+ 1 195.1168 -5.68
196.0866 C14H12O+ 1 196.0883 -8.38
197.0959 C14H13O+ 1 197.0961 -0.81
198.0998 C13[13]CH13O+ 1 198.1 -1.13
199.1103 C14H15O+ 1 199.1117 -7.46
200.1154 C13[13]CH15O+ 1 200.1156 -1.03
201.0903 C13H13O2+ 1 201.091 -3.32
201.1278 C14H17O+ 1 201.1274 2.23
202.129 C13[13]CH17O+ 1 202.1313 -11.6
203.1061 C13H15O2+ 1 203.1067 -2.67
203.1409 C14H19O+ 1 203.143 -10.77
205.1023 C16H13+ 2 205.1012 5.67
205.1199 C13H17O2+ 1 205.1223 -11.49
206.1094 C16H14+ 1 206.109 1.73
207.1151 C16H15+ 1 207.1168 -8.58
208.0884 C15H12O+ 1 208.0883 0.47
209.0948 C15H13O+ 1 209.0961 -5.97
209.1316 C16H17+ 1 209.1325 -3.96
210.1021 C15H14O+ 1 210.1039 -8.66
211.111 C15H15O+ 1 211.1117 -3.68
212.1163 C14[13]CH15O+ 1 212.1156 3.19
213.1264 C15H17O+ 1 213.1274 -4.56
214.1308 C14[13]CH17O+ 1 214.1313 -2.44
215.1423 C15H19O+ 1 215.143 -3.26
219.115 C17H15+ 1 219.1168 -8.56
219.1383 C14H19O2+ 1 219.138 1.75
220.1279 C10H20O5+ 2 220.1305 -11.85
221.0964 C16H13O+ 1 221.0961 1.59
221.1316 C17H17+ 1 221.1325 -4.08
222.1028 C16H14O+ 1 222.1039 -4.96
223.1109 C16H15O+ 1 223.1117 -3.87
223.1451 C17H19+ 1 223.1481 -13.35
224.1176 C16H16O+ 1 224.1196 -8.78
225.1265 C16H17O+ 1 225.1274 -4.01
226.1335 C15[13]CH17O+ 1 226.1313 9.75
227.1079 C15H15O2+ 1 227.1067 5.59
227.1422 C16H19O+ 1 227.143 -3.83
228.1455 C16H20O+ 1 228.1509 -23.44
229.1238 C15H17O2+ 1 229.1223 6.49
231.1373 C15H19O2+ 1 231.138 -2.88
232.1395 C14[13]CH19O2+ 1 232.1419 -10.02
233.0953 C17H13O+ 1 233.0961 -3.43
233.1322 C18H17+ 1 233.1325 -1.13
234.1029 C17H14O+ 1 234.1039 -4.47
235.1107 C17H15O+ 1 235.1117 -4.29
235.1478 C18H19+ 1 235.1481 -1.46
236.1165 C17H16O+ 1 236.1196 -12.84
236.154 C18H20+ 1 236.156 -8.26
237.1269 C17H17O+ 1 237.1274 -2.11
238.133 C17H18O+ 1 238.1352 -9.34
239.107 C16H15O2+ 1 239.1067 1.25
239.1421 C17H19O+ 1 239.143 -3.91
240.1472 C17H20O+ 1 240.1509 -15.39
241.1233 C16H17O2+ 1 241.1223 4.27
241.1581 C17H21O+ 1 241.1587 -2.34
242.1601 C16[13]CH21O+ 1 242.1626 -10.25
245.0979 C18H13O+ 1 245.0961 7.57
246.1026 C18H14O+ 1 246.1039 -5.32
247.1108 C18H15O+ 1 247.1117 -3.69
247.1471 C19H19+ 1 247.1481 -4.34
248.1189 C18H16O+ 1 248.1196 -2.68
249.1272 C18H17O+ 1 249.1274 -0.93
250.1335 C18H18O+ 1 250.1352 -6.77
251.1058 C17H15O2+ 1 251.1067 -3.49
251.1424 C18H19O+ 1 251.143 -2.58
252.1466 C17[13]CH19O+ 1 252.1469 -1.33
253.1582 C18H21O+ 1 253.1587 -2.03
254.1619 C17[13]CH21O+ 1 254.1626 -2.6
255.1358 C17H19O2+ 1 255.138 -8.48
255.1729 C18H23O+ 1 255.1743 -5.72
256.182 C17[13]CH23O+ 1 256.1782 14.53
259.1125 C19H15O+ 1 259.1117 2.82
260.1163 C19H16O+ 1 260.1196 -12.58
261.1265 C19H17O+ 1 261.1274 -3.4
261.1637 C20H21+ 2 261.1638 -0.34
262.1344 C19H18O+ 1 262.1352 -3.11
263.1423 C19H19O+ 1 263.143 -3.01
263.1794 C20H23+ 2 263.1794 -0.1
264.1115 C18H16O2+ 1 264.1145 -11.2
264.146 C19H20O+ 1 264.1509 -18.28
265.1213 C18H17O2+ 1 265.1223 -3.91
265.1575 C19H21O+ 1 265.1587 -4.55
266.1293 C18H18O2+ 1 266.1301 -3.22
266.1632 C18[13]CH21O+ 1 266.1626 2.39
267.1379 C18H19O2+ 1 267.138 -0.19
267.1702 C19H23O+ 1 267.1743 -15.58
268.1428 C17[13]CH19O2+ 1 268.1419 3.53
269.1537 C18H21O2+ 1 269.1536 0.48
273.1281 C20H17O+ 1 273.1274 2.41
274.1355 C20H18O+ 1 274.1352 1.01
275.1444 C20H19O+ 1 275.143 5.06
275.1761 C21H23+ 1 275.1794 -12.21
276.1509 C20H20O+ 1 276.1509 -0.05
277.1595 C20H21O+ 1 277.1587 2.85
278.165 C20H22O+ 1 278.1665 -5.41
279.1378 C19H19O2+ 1 279.138 -0.54
279.1733 C20H23O+ 1 279.1743 -3.64
280.1424 C18[13]CH19O2+ 1 280.1419 2.07
280.1822 C20H24O+ 1 280.1822 0.14
281.1522 C19H21O2+ 1 281.1536 -5.18
281.1888 C19[13]CH24O+ 1 281.1861 9.73
282.1914 C20H26O+ 1 282.1978 -22.91
285.1593 C22H21+ 1 285.1638 -15.6
288.1525 C21H20O+ 1 288.1509 5.61
290.1665 C21H22O+ 1 290.1665 -0.18
291.1734 C21H23O+ 1 291.1743 -3.1
292.1449 C20H20O2+ 1 292.1458 -3.04
292.1776 C20[13]CH23O+ 1 292.1782 -2.33
293.1517 C20H21O2+ 1 293.1536 -6.48
293.1889 C21H25O+ 1 293.19 -3.65
294.1516 C16H22O5+ 1 294.1462 18.43
294.1922 C20[13]CH25O+ 1 294.1939 -5.87
295.1677 C20H23O2+ 1 295.1693 -5.3
297.1484 C19H21O3+ 1 297.1485 -0.56
297.1834 C20H25O2+ 1 297.1849 -5.15
298.155 C18[13]CH21O3+ 1 298.1524 8.62
299.1998 C20H27O2+ 1 299.2006 -2.61
303.1735 C22H23O+ 1 303.1743 -2.75
304.1759 C21[13]CH23O+ 1 304.1782 -7.66
306.1644 C21H22O2+ 1 306.1614 9.57
308.1778 C21H24O2+ 1 308.1771 2.29
309.1853 C21H25O2+ 1 309.1849 1.16
310.1885 C20[13]CH25O2+ 1 310.1888 -1.03
311.1619 C20H23O3+ 1 311.1642 -7.22
311.2016 C21H27O2+ 1 311.2006 3.48
315.1571 C19H23O4+ 1 315.1591 -6.19
321.1852 C22H25O2+ 1 321.1849 1.07
322.1905 C21[13]CH25O2+ 1 322.1888 5.2
327.2003 C21H27O3+ 1 327.1955 14.67
339.1968 C22H27O3+ 1 339.1955 3.89
340.2002 C21[13]CH27O3+ 1 340.1994 2.5
357.2058 C22H29O4+ 1 357.206 -0.74
358.2091 C21[13]CH29O4+ 1 358.2099 -2.34
PK$NUM_PEAK: 211
PK$PEAK: m/z int. rel.int.
115.0524 716 19
117.0695 664 18
119.0854 1296 35
121.0642 5436 149
121.1001 308 8
122.0673 364 10
123.0794 900 24
125.0586 492 13
128.0609 576 15
129.0687 1008 27
131.0849 2068 56
133.0631 860 23
133.0998 2488 68
134.1038 408 11
135.0796 19040 523
136.0831 2384 65
137.059 1040 28
137.0945 784 21
139.0736 400 10
141.0689 468 12
142.078 336 9
143.0847 1688 46
144.0553 388 10
145.0639 2420 66
145.1008 1948 53
146.0709 1052 28
147.0793 5708 156
147.1154 1016 27
148.0822 468 12
149.095 2980 81
150.0983 460 12
151.0747 636 17
151.1109 324 8
153.0904 440 12
155.0697 300 8
155.0836 428 11
157.0643 360 9
157.0995 1284 35
158.0718 1216 33
159.0793 7040 193
159.1155 1292 35
160.0845 1460 40
161.0951 36336 999
162.0986 3800 104
163.0754 400 10
163.1112 864 23
165.0902 1660 45
166.0762 304 8
169.0999 544 14
171.0788 1824 50
171.1153 1268 34
172.0867 892 24
172.1194 328 9
173.0944 8232 226
173.1313 1244 34
174.099 1064 29
175.0755 436 11
175.1101 2632 72
175.148 320 8
176.1146 396 10
177.0905 1868 51
179.107 444 12
181.1016 584 16
183.0806 504 13
183.1151 528 14
184.0841 536 14
185.0949 22828 627
186.0985 3796 104
187.1108 17008 467
188.1144 3104 85
189.0898 4748 130
189.125 820 22
190.0938 380 10
191.1051 360 9
191.1413 368 10
192.1145 304 8
193.1016 620 17
195.0776 820 22
195.1157 692 19
196.0866 1100 30
197.0959 1880 51
198.0998 308 8
199.1103 5504 151
200.1154 1236 33
201.0903 380 10
201.1278 1908 52
202.129 468 12
203.1061 368 10
203.1409 480 13
205.1023 388 10
205.1199 664 18
206.1094 428 11
207.1151 496 13
208.0884 820 22
209.0948 2944 80
209.1316 536 14
210.1021 1544 42
211.111 16428 451
212.1163 3324 91
213.1264 5964 163
214.1308 1136 31
215.1423 368 10
219.115 696 19
219.1383 448 12
220.1279 372 10
221.0964 604 16
221.1316 584 16
222.1028 1160 31
223.1109 4180 114
223.1451 412 11
224.1176 2168 59
225.1265 4940 135
226.1335 1356 37
227.1079 628 17
227.1422 2320 63
228.1455 808 22
229.1238 340 9
231.1373 2368 65
232.1395 440 12
233.0953 344 9
233.1322 516 14
234.1029 412 11
235.1107 2520 69
235.1478 1068 29
236.1165 1924 52
236.154 428 11
237.1269 10564 290
238.133 4460 122
239.107 400 10
239.1421 5532 152
240.1472 2000 54
241.1233 396 10
241.1581 1648 45
242.1601 412 11
245.0979 316 8
246.1026 472 12
247.1108 860 23
247.1471 320 8
248.1189 872 23
249.1272 3140 86
250.1335 1312 36
251.1058 804 22
251.1424 9136 251
252.1466 2320 63
253.1582 20176 554
254.1619 4416 121
255.1358 612 16
255.1729 2528 69
256.182 412 11
259.1125 528 14
260.1163 464 12
261.1265 2128 58
261.1637 408 11
262.1344 1876 51
263.1423 2892 79
263.1794 1036 28
264.1115 628 17
264.146 1104 30
265.1213 508 13
265.1575 5280 145
266.1293 348 9
266.1632 1092 30
267.1379 1812 49
267.1702 620 17
268.1428 460 12
269.1537 876 24
273.1281 664 18
274.1355 1104 30
275.1444 900 24
275.1761 308 8
276.1509 376 10
277.1595 3824 105
278.165 2180 59
279.1378 3364 92
279.1733 8644 237
280.1424 848 23
280.1822 12244 336
281.1522 336 9
281.1888 4372 120
282.1914 776 21
285.1593 520 14
288.1525 1200 32
290.1665 456 12
291.1734 2752 75
292.1449 388 10
292.1776 464 12
293.1517 456 12
293.1889 3888 106
294.1516 324 8
294.1922 944 25
295.1677 644 17
297.1484 2228 61
297.1834 832 22
298.155 484 13
299.1998 404 11
303.1735 4764 130
304.1759 1008 27
306.1644 564 15
308.1778 772 21
309.1853 2808 77
310.1885 416 11
311.1619 592 16
311.2016 436 11
315.1571 432 11
321.1852 4100 112
322.1905 964 26
327.2003 320 8
339.1968 3248 89
340.2002 632 17
357.2058 1852 50
358.2091 320 8
//
