ACCESSION: MSBNK-Athens_Univ-AU281004
RECORD_TITLE: 6a_Methylprednisolone; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$FOCUSED_ION: BASE_PEAK 375.2157
MS$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: splash10-01p9-0960000000-b6826723bb613a037816
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0533 C9H7+ 1 115.0542 -8.41
116.0574 C8[13]CH7+ 1 116.0581 -6.49
117.0691 C9H9+ 1 117.0699 -6.82
119.0845 C9H11+ 1 119.0855 -8.63
121.064 C8H9O+ 1 121.0648 -6.37
121.1003 C9H13+ 1 121.1012 -7.3
122.0668 C7[13]CH9O+ 1 122.0687 -15.43
123.0811 C8H11O+ 1 123.0804 5.24
125.0606 C7H9O2+ 1 125.0597 7.14
128.0613 C10H8+ 1 128.0621 -6.05
129.0686 C10H9+ 1 129.0699 -10.23
130.0751 C10H10+ 1 130.0777 -19.92
131.0478 C9H7O+ 1 131.0491 -10.2
131.0842 C10H11+ 1 131.0855 -10.16
132.0554 C9H8O+ 1 132.057 -12.22
132.0878 C9[13]CH11+ 1 132.0894 -12.4
133.0641 C9H9O+ 1 133.0648 -5.29
133.1 C10H13+ 1 133.1012 -8.66
135.079 C9H11O+ 1 135.0804 -10.33
136.0825 C8[13]CH11O+ 1 136.0843 -13.87
137.0589 C8H9O2+ 1 137.0597 -5.88
137.094 C9H13O+ 1 137.0961 -15.23
141.068 C11H9+ 1 141.0699 -13.61
142.0762 C11H10+ 1 142.0777 -10.24
143.084 C11H11+ 1 143.0855 -10.86
144.0554 C10H8O+ 1 144.057 -11.21
144.0905 C11H12+ 1 144.0934 -19.77
145.0634 C10H9O+ 1 145.0648 -9.54
145.0996 C11H13+ 1 145.1012 -10.76
146.0713 C10H10O+ 1 146.0726 -9.1
147.079 C10H11O+ 1 147.0804 -10.02
147.1161 C11H15+ 1 147.1168 -5.09
148.0827 C9[13]CH11O+ 1 148.0843 -10.87
149.0946 C10H13O+ 1 149.0961 -9.79
151.073 C9H11O2+ 1 151.0754 -15.79
153.0662 C12H9+ 1 153.0699 -23.84
155.0833 C12H11+ 1 155.0855 -14.18
156.0902 C12H12+ 1 156.0934 -20.49
157.0636 C11H9O+ 1 157.0648 -7.46
157.1003 C12H13+ 1 157.1012 -5.83
158.071 C11H10O+ 1 158.0726 -10.18
158.1029 C11[13]CH13+ 1 158.1051 -13.51
159.0794 C11H11O+ 1 159.0804 -6.82
159.1155 C12H15+ 1 159.1168 -8.42
160.0854 C10[13]CH11O+ 1 160.0843 6.83
161.0947 C11H13O+ 1 161.0961 -8.34
162.0979 C10[13]CH13O+ 1 162.1 -12.8
163.1102 C11H15O+ 1 163.1117 -9.19
165.0688 C13H9+ 1 165.0699 -6.36
165.0881 C10H13O2+ 1 165.091 -17.31
166.0765 C13H10+ 1 166.0777 -7.32
167.0843 C13H11+ 1 167.0855 -7.23
168.0922 C13H12+ 1 168.0934 -7.02
169.0617 C12H9O+ 1 169.0648 -18.58
169.0997 C13H13+ 1 169.1012 -8.68
170.0725 C12H10O+ 1 170.0726 -0.87
171.0791 C12H11O+ 1 171.0804 -8.04
171.114 C13H15+ 1 171.1168 -16.5
172.0874 C12H12O+ 1 172.0883 -4.94
172.122 C13H16+ 1 172.1247 -15.37
173.0946 C12H13O+ 1 173.0961 -8.71
173.1313 C13H17+ 1 173.1325 -6.7
174.0971 C11[13]CH13O+ 1 174.1 -16.58
175.1098 C12H15O+ 1 175.1117 -11.3
176.1173 C11[13]CH15O+ 1 176.1156 9.34
177.0886 C11H13O2+ 1 177.091 -13.33
177.1264 C12H17O+ 1 177.1274 -5.72
178.0741 C14H10+ 1 178.0777 -20.5
179.0832 C14H11+ 1 179.0855 -12.96
180.0911 C14H12+ 1 180.0934 -12.35
181.0632 C13H9O+ 1 181.0648 -9.01
181.0992 C14H13+ 1 181.1012 -11.16
182.0694 C13H10O+ 1 182.0726 -17.74
182.1063 C14H14+ 1 182.109 -15.07
183.0795 C13H11O+ 1 183.0804 -5
183.1155 C14H15+ 1 183.1168 -7.39
184.0884 C13H12O+ 1 184.0883 0.68
185.0947 C13H13O+ 1 185.0961 -7.67
186.0987 C12[13]CH13O+ 1 186.1 -6.89
187.11 C13H15O+ 1 187.1117 -9.38
188.1145 C12[13]CH15O+ 1 188.1156 -5.83
189.0896 C12H13O2+ 1 189.091 -7.28
189.1232 C13H17O+ 1 189.1274 -22.2
190.0786 C15H10+ 1 190.0777 4.52
190.0954 C12H14O2+ 1 190.0988 -18.16
190.1321 C13H18O+ 1 190.1352 -16.51
191.0837 C15H11+ 1 191.0855 -9.34
192.0929 C15H12+ 1 192.0934 -2.6
193.0999 C15H13+ 1 193.1012 -6.57
194.1088 C15H14+ 1 194.109 -0.9
195.0791 C14H11O+ 1 195.0804 -6.81
195.1156 C15H15+ 1 195.1168 -6.17
196.0874 C14H12O+ 1 196.0883 -4.65
197.0939 C14H13O+ 1 197.0961 -11.21
197.1306 C15H17+ 1 197.1325 -9.65
198.1008 C14H14O+ 1 198.1039 -15.82
199.1103 C14H15O+ 1 199.1117 -7.02
200.1153 C13[13]CH15O+ 1 200.1156 -1.6
201.0897 C13H13O2+ 1 201.091 -6.31
201.1267 C14H17O+ 1 201.1274 -3.66
203.083 C16H11+ 1 203.0855 -12.47
205.1018 C16H13+ 1 205.1012 3.04
206.1074 C16H14+ 1 206.109 -7.79
207.1148 C16H15+ 1 207.1168 -9.68
208.0882 C15H12O+ 1 208.0883 -0.1
208.1219 C15[13]CH15+ 1 208.1207 5.52
209.0951 C15H13O+ 1 209.0961 -4.58
209.1308 C16H17+ 1 209.1325 -8.19
210.1014 C15H14O+ 1 210.1039 -11.85
211.1103 C15H15O+ 1 211.1117 -6.99
212.1143 C14[13]CH15O+ 1 212.1156 -6.3
213.0901 C14H13O2+ 1 213.091 -4.35
213.1253 C15H17O+ 1 213.1274 -9.61
214.1315 C14[13]CH17O+ 1 214.1313 1.09
217.0988 C17H13+ 1 217.1012 -10.78
218.1069 C17H14+ 1 218.109 -9.49
219.114 C17H15+ 1 219.1168 -12.85
220.0881 C16H12O+ 1 220.0883 -0.89
220.1222 C17H16+ 1 220.1247 -11.02
221.0968 C16H13O+ 1 221.0961 3.17
221.1316 C17H17+ 1 221.1325 -3.95
222.1029 C16H14O+ 1 222.1039 -4.67
223.1103 C16H15O+ 1 223.1117 -6.3
223.1479 C17H19+ 1 223.1481 -0.95
224.1167 C16H16O+ 1 224.1196 -12.64
225.0907 C15H13O2+ 1 225.091 -1.43
225.1258 C16H17O+ 1 225.1274 -7.11
225.1633 C17H21+ 1 225.1638 -1.92
226.1309 C15[13]CH17O+ 1 226.1313 -1.7
227.1421 C16H19O+ 1 227.143 -4.32
231.1133 C18H15+ 1 231.1168 -15.44
231.1367 C15H19O2+ 1 231.138 -5.3
233.095 C17H13O+ 1 233.0961 -4.65
233.1327 C18H17+ 2 233.1325 0.84
234.1028 C17H14O+ 1 234.1039 -4.69
234.1354 C18H18+ 1 234.1403 -20.74
235.1099 C17H15O+ 1 235.1117 -7.8
235.1445 C18H19+ 1 235.1481 -15.49
236.1186 C17H16O+ 1 236.1196 -3.97
237.1255 C17H17O+ 1 237.1274 -7.8
238.0935 C16H14O2+ 1 238.0988 -22.38
238.1327 C17H18O+ 1 238.1352 -10.63
239.1402 C17H19O+ 1 239.143 -11.84
240.147 C16[13]CH19O+ 1 240.1469 0.1
241.1572 C17H21O+ 1 241.1587 -6.33
243.1194 C19H15+ 2 243.1168 10.59
245.0944 C18H13O+ 1 245.0961 -6.79
246.1027 C18H14O+ 1 246.1039 -4.8
247.1103 C18H15O+ 1 247.1117 -5.72
247.1464 C19H19+ 1 247.1481 -7.05
248.1188 C18H16O+ 1 248.1196 -3.28
249.1264 C18H17O+ 1 249.1274 -3.8
250.1327 C18H18O+ 1 250.1352 -9.91
251.1048 C17H15O2+ 1 251.1067 -7.46
251.1417 C18H19O+ 1 251.143 -5.38
252.1471 C17[13]CH19O+ 1 252.1469 0.67
253.1219 C17H17O2+ 1 253.1223 -1.6
253.1576 C18H21O+ 1 253.1587 -4.19
254.1614 C17[13]CH21O+ 1 254.1626 -4.77
255.1359 C17H19O2+ 1 255.138 -8.06
255.1715 C18H23O+ 1 255.1743 -11.17
259.1122 C19H15O+ 1 259.1117 1.8
260.1171 C19H16O+ 1 260.1196 -9.64
261.1265 C19H17O+ 1 261.1274 -3.53
262.1354 C19H18O+ 1 262.1352 0.87
263.1423 C19H19O+ 1 263.143 -2.84
263.1772 C20H23+ 1 263.1794 -8.57
264.115 C18H16O2+ 1 264.1145 2.01
264.1485 C19H20O+ 1 264.1509 -9.02
264.1854 C19[13]CH23+ 1 264.1833 7.74
265.1227 C18H17O2+ 1 265.1223 1.45
265.1573 C19H21O+ 1 265.1587 -5.33
266.1325 C18H18O2+ 1 266.1301 9.04
266.159 C18[13]CH21O+ 1 266.1626 -13.67
267.1353 C18H19O2+ 1 267.138 -9.87
267.1656 C17[13]C2H21O+ 1 267.1659 -1.47
269.1526 C18H21O2+ 1 269.1536 -3.57
273.1257 C20H17O+ 1 273.1274 -6.37
274.1322 C20H18O+ 1 274.1352 -10.95
275.1385 C20H19O+ 1 275.143 -16.4
276.1471 C19[13]CH19O+ 1 276.1469 0.59
277.1565 C20H21O+ 1 277.1587 -8.07
278.1295 C19H18O2+ 1 278.1301 -2.29
278.1639 C20H22O+ 1 278.1665 -9.57
279.1353 C19H19O2+ 1 279.138 -9.54
279.1731 C20H23O+ 1 279.1743 -4.53
280.1809 C20H24O+ 1 280.1822 -4.46
281.1858 C19[13]CH24O+ 1 281.1861 -0.94
288.1511 C21H20O+ 1 288.1509 0.7
291.1702 C21H23O+ 1 291.1743 -14.1
292.1759 C20[13]CH23O+ 1 292.1782 -7.93
293.1567 C20H21O2+ 1 293.1536 10.71
293.1917 C21H25O+ 1 293.19 5.8
295.1663 C20H23O2+ 1 295.1693 -10.07
297.1494 C19H21O3+ 1 297.1485 3.05
303.1748 C22H23O+ 1 303.1743 1.62
304.1792 C21[13]CH23O+ 1 304.1782 3.03
306.1621 C21H22O2+ 1 306.1614 2.11
308.1783 C21H24O2+ 1 308.1771 4.09
309.1836 C21H25O2+ 1 309.1849 -4.19
311.1639 C20H23O3+ 1 311.1642 -1.02
321.1825 C22H25O2+ 1 321.1849 -7.56
PK$NUM_PEAK: 202
PK$PEAK: m/z int. rel.int.
115.0533 1820 66
116.0574 300 10
117.0691 1000 36
119.0845 1444 52
121.064 6884 252
121.1003 812 29
122.0668 908 33
123.0811 476 17
125.0606 428 15
128.0613 1164 42
129.0686 1208 44
130.0751 968 35
131.0478 780 28
131.0842 2720 99
132.0554 328 12
132.0878 508 18
133.0641 936 34
133.1 3540 129
135.079 20668 756
136.0825 2420 88
137.0589 1192 43
137.094 568 20
141.068 1952 71
142.0762 1652 60
143.084 2672 97
144.0554 1180 43
144.0905 800 29
145.0634 4356 159
145.0996 2972 108
146.0713 2592 94
147.079 4300 157
147.1161 1036 37
148.0827 576 21
149.0946 1920 70
151.073 360 13
153.0662 488 17
155.0833 1316 48
156.0902 520 19
157.0636 720 26
157.1003 2032 74
158.071 2760 101
158.1029 404 14
159.0794 10524 385
159.1155 1456 53
160.0854 1516 55
161.0947 27284 999
162.0979 3388 124
163.1102 472 17
165.0688 764 27
165.0881 944 34
166.0765 428 15
167.0843 616 22
168.0922 504 18
169.0617 396 14
169.0997 1068 39
170.0725 688 25
171.0791 3360 123
171.114 1040 38
172.0874 3168 115
172.122 340 12
173.0946 7060 258
173.1313 772 28
174.0971 1424 52
175.1098 2564 93
176.1173 340 12
177.0886 996 36
177.1264 512 18
178.0741 988 36
179.0832 812 29
180.0911 664 24
181.0632 892 32
181.0992 1020 37
182.0694 428 15
182.1063 412 15
183.0795 1180 43
183.1155 1052 38
184.0884 916 33
185.0947 20444 748
186.0987 3512 128
187.11 10288 376
188.1145 1720 62
189.0896 2644 96
189.1232 588 21
190.0786 424 15
190.0954 684 25
190.1321 396 14
191.0837 908 33
192.0929 784 28
193.0999 2464 90
194.1088 768 28
195.0791 2320 84
195.1156 928 33
196.0874 3252 119
197.0939 3772 138
197.1306 500 18
198.1008 1452 53
199.1103 3604 131
200.1153 764 27
201.0897 432 15
201.1267 1076 39
203.083 404 14
205.1018 976 35
206.1074 548 20
207.1148 1656 60
208.0882 1640 60
208.1219 392 14
209.0951 5676 207
209.1308 1204 44
210.1014 4000 146
211.1103 15876 581
212.1143 3108 113
213.0901 300 10
213.1253 3536 129
214.1315 840 30
217.0988 516 18
218.1069 520 19
219.114 724 26
220.0881 560 20
220.1222 1424 52
221.0968 1256 45
221.1316 768 28
222.1029 3212 117
223.1103 6376 233
223.1479 336 12
224.1167 4820 176
225.0907 308 11
225.1258 3872 141
225.1633 312 11
226.1309 984 36
227.1421 1336 48
231.1133 368 13
231.1367 588 21
233.095 1052 38
233.1327 700 25
234.1028 1104 40
234.1354 324 11
235.1099 2992 109
235.1445 1104 40
236.1186 2660 97
237.1255 7608 278
238.0935 308 11
238.1327 4204 153
239.1402 3832 140
240.147 1012 37
241.1572 656 24
243.1194 456 16
245.0944 724 26
246.1027 868 31
247.1103 1004 36
247.1464 500 18
248.1188 1324 48
249.1264 2800 102
250.1327 1708 62
251.1048 392 14
251.1417 6228 228
252.1471 1128 41
253.1219 436 15
253.1576 6448 236
254.1614 1688 61
255.1359 348 12
255.1715 604 22
259.1122 980 35
260.1171 664 24
261.1265 2000 73
262.1354 1144 41
263.1423 1912 70
263.1772 1216 44
264.115 676 24
264.1485 1252 45
264.1854 316 11
265.1227 396 14
265.1573 7860 287
266.1325 396 14
266.159 1668 61
267.1353 832 30
267.1656 320 11
269.1526 676 24
273.1257 1388 50
274.1322 1132 41
275.1385 1232 45
276.1471 356 13
277.1565 1080 39
278.1295 380 13
278.1639 784 28
279.1353 1028 37
279.1731 2668 97
280.1809 4916 179
281.1858 1224 44
288.1511 796 29
291.1702 688 25
292.1759 336 12
293.1567 428 15
293.1917 764 27
295.1663 420 15
297.1494 348 12
303.1748 1084 39
304.1792 324 11
306.1621 468 17
308.1783 528 19
309.1836 316 11
311.1639 316 11
321.1825 668 24
//
