ACCESSION: MSBNK-Athens_Univ-AU281005
RECORD_TITLE: 6a_Methylprednisolone; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 8.684 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: splash10-06y9-0940000000-f391f14f97cc630ceea0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0532 C9H7+ 1 115.0542 -8.57
116.0599 C8[13]CH7+ 1 116.0581 15.54
117.0691 C9H9+ 1 117.0699 -6.69
119.0846 C9H11+ 1 119.0855 -7.37
121.0642 C8H9O+ 1 121.0648 -4.71
122.0687 C7[13]CH9O+ 1 122.0687 -0.11
123.0798 C8H11O+ 1 123.0804 -5.25
127.0517 C10H7+ 1 127.0542 -20.04
128.0612 C10H8+ 1 128.0621 -6.97
129.0691 C10H9+ 1 129.0699 -6.22
130.0769 C10H10+ 1 130.0777 -6.25
131.0478 C9H7O+ 1 131.0491 -10.11
131.0847 C10H11+ 1 131.0855 -6.22
132.0568 C9H8O+ 1 132.057 -1.17
132.0897 C9[13]CH11+ 1 132.0894 2.2
133.0648 C9H9O+ 1 133.0648 0.03
133.1004 C10H13+ 1 133.1012 -6.05
135.0796 C9H11O+ 1 135.0804 -6.37
136.0831 C8[13]CH11O+ 1 136.0843 -9.44
137.058 C8H9O2+ 1 137.0597 -12.67
141.069 C11H9+ 1 141.0699 -6.57
142.0766 C11H10+ 1 142.0777 -8.01
143.084 C11H11+ 1 143.0855 -10.9
144.0554 C10H8O+ 1 144.057 -11.01
144.0915 C11H12+ 1 144.0934 -12.61
145.0636 C10H9O+ 1 145.0648 -8.27
145.0998 C11H13+ 1 145.1012 -9.3
146.0713 C10H10O+ 1 146.0726 -8.77
146.102 C10[13]CH13+ 1 146.1051 -21.16
147.0789 C10H11O+ 1 147.0804 -10.55
147.1147 C11H15+ 1 147.1168 -14.13
148.0822 C9[13]CH11O+ 1 148.0843 -14.62
149.0947 C10H13O+ 1 149.0961 -9.47
152.0605 C12H8+ 1 152.0621 -10.06
153.0682 C12H9+ 1 153.0699 -10.77
154.0764 C12H10+ 1 154.0777 -8.28
155.0846 C12H11+ 1 155.0855 -5.99
156.092 C12H12+ 1 156.0934 -8.93
157.0639 C11H9O+ 1 157.0648 -5.51
157.0999 C12H13+ 1 157.1012 -8.11
158.0714 C11H10O+ 1 158.0726 -7.54
159.0792 C11H11O+ 1 159.0804 -7.87
159.1164 C12H15+ 1 159.1168 -2.92
160.0862 C11H12O+ 1 160.0883 -12.9
160.1225 C12H16+ 1 160.1247 -13.51
161.0948 C11H13O+ 1 161.0961 -7.85
162.098 C10[13]CH13O+ 1 162.1 -12.06
163.0737 C10H11O2+ 1 163.0754 -10.32
165.0688 C13H9+ 1 165.0699 -6.68
166.0768 C13H10+ 1 166.0777 -5.44
167.084 C13H11+ 1 167.0855 -8.89
168.0909 C13H12+ 1 168.0934 -14.85
169.0654 C12H9O+ 1 169.0648 3.37
169.0988 C13H13+ 1 169.1012 -14.09
170.071 C12H10O+ 1 170.0726 -9.28
171.0794 C12H11O+ 1 171.0804 -6.3
171.1153 C13H15+ 1 171.1168 -8.71
172.087 C12H12O+ 1 172.0883 -7.23
173.0944 C12H13O+ 1 173.0961 -10.02
173.1329 C13H17+ 1 173.1325 2.28
174.0995 C11[13]CH13O+ 1 174.1 -2.85
175.1115 C12H15O+ 1 175.1117 -1.33
176.1174 C12H16O+ 1 176.1196 -12.43
177.0703 C14H9+ 1 177.0699 2.4
177.0905 C11H13O2+ 1 177.091 -3.13
178.0776 C14H10+ 1 178.0777 -0.62
179.084 C14H11+ 1 179.0855 -8.62
180.092 C14H12+ 1 180.0934 -7.73
181.0637 C13H9O+ 1 181.0648 -6.13
181.0998 C14H13+ 1 181.1012 -7.7
182.0704 C13H10O+ 1 182.0726 -11.99
182.1063 C14H14+ 1 182.109 -14.58
183.079 C13H11O+ 1 183.0804 -7.73
183.1159 C14H15+ 1 183.1168 -5.25
184.0853 C13H12O+ 1 184.0883 -16.27
185.0949 C13H13O+ 1 185.0961 -6.41
186.0993 C12[13]CH13O+ 1 186.1 -3.74
187.1102 C13H15O+ 1 187.1117 -8.31
188.1149 C12[13]CH15O+ 1 188.1156 -3.88
189.0712 C15H9+ 2 189.0699 6.85
189.0892 C12H13O2+ 1 189.091 -9.55
190.0762 C15H10+ 1 190.0777 -7.71
191.085 C15H11+ 1 191.0855 -2.99
192.0942 C15H12+ 1 192.0934 4.41
193.1009 C15H13+ 1 193.1012 -1.22
194.0727 C14H10O+ 1 194.0726 0.64
194.1052 C15H14+ 1 194.109 -19.45
195.079 C14H11O+ 1 195.0804 -7.4
195.115 C15H15+ 1 195.1168 -9.54
196.0867 C14H12O+ 1 196.0883 -7.93
196.1218 C15H16+ 1 196.1247 -14.51
197.0942 C14H13O+ 1 197.0961 -9.6
197.1314 C15H17+ 1 197.1325 -5.47
198.1018 C14H14O+ 1 198.1039 -10.57
199.1101 C14H15O+ 1 199.1117 -8.42
200.1144 C13[13]CH15O+ 1 200.1156 -6.14
201.1245 C14H17O+ 1 201.1274 -14.58
202.077 C16H10+ 1 202.0777 -3.64
203.0837 C16H11+ 1 203.0855 -9.16
204.0926 C16H12+ 1 204.0934 -3.73
205.1001 C16H13+ 1 205.1012 -5.33
206.1071 C16H14+ 1 206.109 -9.09
207.0804 C15H11O+ 1 207.0804 -0.14
207.1157 C16H15+ 1 207.1168 -5.31
208.0873 C15H12O+ 1 208.0883 -4.65
208.1211 C15[13]CH15+ 1 208.1207 1.7
209.0955 C15H13O+ 1 209.0961 -2.62
209.133 C16H17+ 1 209.1325 2.48
210.1016 C15H14O+ 1 210.1039 -10.95
211.1104 C15H15O+ 1 211.1117 -6.47
212.116 C14[13]CH15O+ 1 212.1156 1.44
213.1262 C15H17O+ 1 213.1274 -5.52
215.0856 C17H11+ 1 215.0855 0.19
216.0908 C17H12+ 1 216.0934 -11.93
217.1003 C17H13+ 1 217.1012 -4.15
218.1101 C17H14+ 2 218.109 4.84
219.0808 C16H11O+ 1 219.0804 1.6
219.1146 C17H15+ 1 219.1168 -10.21
220.0854 C16H12O+ 1 220.0883 -12.9
220.1233 C17H16+ 1 220.1247 -6.26
221.0956 C16H13O+ 1 221.0961 -2.38
221.1312 C17H17+ 1 221.1325 -5.8
222.1027 C16H14O+ 1 222.1039 -5.39
223.1107 C16H15O+ 1 223.1117 -4.86
224.1165 C16H16O+ 1 224.1196 -13.67
225.1254 C16H17O+ 1 225.1274 -8.89
226.1312 C16H18O+ 1 226.1352 -17.98
227.1454 C16H19O+ 1 227.143 10.27
229.0995 C18H13+ 1 229.1012 -7.12
230.1062 C18H14+ 1 230.109 -12.2
231.0794 C17H11O+ 1 231.0804 -4.43
231.1145 C18H15+ 1 231.1168 -9.97
233.0971 C17H13O+ 1 233.0961 4.41
233.1328 C18H17+ 2 233.1325 1.43
234.1024 C17H14O+ 1 234.1039 -6.31
235.11 C17H15O+ 1 235.1117 -7.51
235.1454 C18H19+ 1 235.1481 -11.5
236.1179 C17H16O+ 1 236.1196 -7.22
237.0901 C16H13O2+ 1 237.091 -3.8
237.1252 C17H17O+ 1 237.1274 -9.23
238.1328 C17H18O+ 1 238.1352 -10.25
239.1401 C17H19O+ 1 239.143 -12.14
240.1466 C16[13]CH19O+ 1 240.1469 -1.49
244.1208 C19H16+ 1 244.1247 -15.86
245.0944 C18H13O+ 1 245.0961 -7
246.1029 C18H14O+ 1 246.1039 -3.95
247.109 C18H15O+ 1 247.1117 -10.99
248.118 C18H16O+ 1 248.1196 -6.18
249.126 C18H17O+ 1 249.1274 -5.72
250.1345 C18H18O+ 1 250.1352 -2.79
251.1046 C17H15O2+ 1 251.1067 -8.18
251.1422 C18H19O+ 1 251.143 -3.34
252.1473 C17[13]CH19O+ 1 252.1469 1.45
253.1564 C18H21O+ 1 253.1587 -9.04
257.1317 C20H17+ 1 257.1325 -2.99
258.1014 C19H14O+ 1 258.1039 -9.94
258.1059 C19H14O+ 1 258.1039 7.59
259.1118 C19H15O+ 1 259.1117 0.24
260.1182 C19H16O+ 1 260.1196 -5.24
261.1258 C19H17O+ 1 261.1274 -6.08
262.135 C19H18O+ 1 262.1352 -0.94
263.1413 C19H19O+ 1 263.143 -6.58
263.179 C20H23+ 2 263.1794 -1.75
264.1144 C18H16O2+ 1 264.1145 -0.16
264.1523 C19H20O+ 1 264.1509 5.49
264.1834 C20H24+ 1 264.1873 -14.5
265.1584 C19H21O+ 1 265.1587 -1.01
266.1309 C18H18O2+ 1 266.1301 2.8
266.163 C18[13]CH21O+ 1 266.1626 1.47
267.1382 C18H19O2+ 1 267.138 1.03
273.1264 C20H17O+ 1 273.1274 -3.68
274.1301 C19[13]CH17O+ 1 274.1313 -4.34
275.143 C20H19O+ 1 275.143 -0.18
278.1662 C20H22O+ 1 278.1665 -1.04
279.1732 C20H23O+ 1 279.1743 -4.12
280.1803 C20H24O+ 1 280.1822 -6.63
287.144 C21H19O+ 1 287.143 3.32
288.1521 C21H20O+ 1 288.1509 4.39
PK$NUM_PEAK: 178
PK$PEAK: m/z int. rel.int.
115.0532 2632 170
116.0599 500 32
117.0691 1624 105
119.0846 1768 114
121.0642 7708 498
122.0687 884 57
123.0798 452 29
127.0517 312 20
128.0612 3236 209
129.0691 3148 203
130.0769 1308 84
131.0478 1476 95
131.0847 3236 209
132.0568 804 52
132.0897 400 25
133.0648 1272 82
133.1004 2972 192
135.0796 12340 798
136.0831 1428 92
137.058 740 47
141.069 3636 235
142.0766 3084 199
143.084 2876 186
144.0554 2704 174
144.0915 792 51
145.0636 5528 357
145.0998 2480 160
146.0713 4824 312
146.102 332 21
147.0789 2424 156
147.1147 392 25
148.0822 504 32
149.0947 820 53
152.0605 916 59
153.0682 1148 74
154.0764 772 49
155.0846 2484 160
156.092 924 59
157.0639 1756 113
157.0999 2412 156
158.0714 5624 363
159.0792 8104 524
159.1164 1016 65
160.0862 1868 120
160.1225 336 21
161.0948 15196 982
162.098 1964 127
163.0737 364 23
165.0688 1884 121
166.0768 1380 89
167.084 1900 122
168.0909 1200 77
169.0654 784 50
169.0988 1396 90
170.071 2048 132
171.0794 4232 273
171.1153 644 41
172.087 5116 330
173.0944 4464 288
173.1329 332 21
174.0995 548 35
175.1115 1056 68
176.1174 308 19
177.0703 400 25
177.0905 592 38
178.0776 2708 175
179.084 1820 117
180.092 1044 67
181.0637 2684 173
181.0998 1484 95
182.0704 1164 75
182.1063 428 27
183.079 2076 134
183.1159 1444 93
184.0853 1516 98
185.0949 15444 999
186.0993 2472 159
187.1102 5436 351
188.1149 712 46
189.0712 396 25
189.0892 1360 87
190.0762 860 55
191.085 760 49
192.0942 1356 87
193.1009 2668 172
194.0727 1020 65
194.1052 1044 67
195.079 4788 309
195.115 1352 87
196.0867 5728 370
196.1218 536 34
197.0942 3432 222
197.1314 320 20
198.1018 1216 78
199.1101 1832 118
200.1144 360 23
201.1245 392 25
202.077 572 37
203.0837 1076 69
204.0926 1140 73
205.1001 1468 94
206.1071 1872 121
207.0804 1348 87
207.1157 1644 106
208.0873 3224 208
208.1211 388 25
209.0955 7708 498
209.133 616 39
210.1016 4432 286
211.1104 8368 541
212.116 1916 123
213.1262 1304 84
215.0856 356 23
216.0908 404 26
217.1003 772 49
218.1101 772 49
219.0808 608 39
219.1146 1216 78
220.0854 692 44
220.1233 1716 111
221.0956 2208 142
221.1312 700 45
222.1027 4608 298
223.1107 6628 428
224.1165 3336 215
225.1254 2084 134
226.1312 764 49
227.1454 324 20
229.0995 456 29
230.1062 348 22
231.0794 848 54
231.1145 592 38
233.0971 1292 83
233.1328 572 37
234.1024 996 64
235.11 2840 183
235.1454 544 35
236.1179 3608 233
237.0901 328 21
237.1252 3440 222
238.1328 2388 154
239.1401 1340 86
240.1466 320 20
244.1208 312 20
245.0944 708 45
246.1029 1184 76
247.109 1572 101
248.118 888 57
249.126 1632 105
250.1345 1432 92
251.1046 504 32
251.1422 2592 167
252.1473 564 36
253.1564 1288 83
257.1317 320 20
258.1014 488 31
258.1059 400 25
259.1118 1472 95
260.1182 512 33
261.1258 944 61
262.135 644 41
263.1413 980 63
263.179 708 45
264.1144 412 26
264.1523 696 45
264.1834 340 21
265.1584 5548 358
266.1309 412 26
266.163 1664 107
267.1382 512 33
273.1264 1136 73
274.1301 320 20
275.143 560 36
278.1662 328 21
279.1732 1028 66
280.1803 636 41
287.144 404 26
288.1521 328 21
//
