ACCESSION: MSBNK-BAFG-CSL2311095282
RECORD_TITLE: 6alpha-Methylprednisolone; LC-ESI-QTOF; MS2; 50 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: 6alpha-Methylprednisolone
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₂H₃₀O₅
CH$EXACT_MASS: 374.2093
CH$SMILES: C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]4(C)C=CC(=O)C=C14
CH$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: INCHIKEY VHRSUDSXCMQTMA-PJHHCJLFSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.016 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 375.2166
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-06y9-0950000000-a79737ad9c70f66a177b
PK$NUM_PEAK: 173
PK$PEAK: m/z int. rel.int.
  43.0262 0.8 42
  67.058 1 53
  77.0416 2.2 117
  77.0563 0.5 26
  79.0572 2.4 128
  81.0731 1.2 64
  91.0546 7.3 389
  93.0697 3.4 181
  95.0862 1.3 69
  97.0649 0.4 21
  103.0534 0.5 26
  105.0695 8 427
  107.0505 0.6 32
  107.0847 3.8 203
  109.064 0.7 37
  109.0995 0.5 26
  111.0791 0.4 21
  115.0542 3.6 192
  116.0596 0.4 21
  117.0694 3.5 186
  119.0842 4.7 251
  121.0636 12.6 673
  121.099 0.5 26
  123.0795 0.8 42
  127.0559 0.4 21
  128.0603 2 106
  129.0686 2.7 144
  130.0775 0.8 42
  131.0465 0.6 32
  131.0842 3.9 208
  132.0532 0.5 26
  133.0628 1.4 74
  133.099 4.2 224
  135.0793 15.4 822
  137.0594 1 53
  137.0968 0.7 37
  141.0683 2.1 112
  142.0755 2.2 117
  143.0846 3.9 208
  144.0553 0.9 48
  144.0915 0.6 32
  145.0629 4.3 229
  145.1004 2.2 117
  146.0716 3.7 197
  147.0802 3.4 181
  147.1185 0.8 42
  149.0937 0.6 32
  152.0613 0.8 42
  153.068 1.1 58
  154.0806 0.5 26
  155.0844 1.8 96
  156.0948 1.1 58
  157.0647 1.3 69
  157.0997 2 106
  158.0708 4 213
  159.0802 8.2 438
  159.1143 1.1 58
  160.0875 1.3 69
  161.0945 18.7 999
  165.0695 1.8 96
  166.0761 1 53
  167.0841 1.4 74
  168.0927 0.8 42
  169.0996 1.2 64
  170.072 1.2 64
  171.08 4.5 240
  171.1127 0.8 42
  172.0867 2.9 154
  173.0949 4.6 245
  175.1091 1.5 80
  177.0889 0.6 32
  178.0772 1.8 96
  179.0835 1.8 96
  180.0907 0.7 37
  181.0634 2.3 122
  181.0995 1.4 74
  182.0779 0.8 42
  183.0795 1.7 90
  183.1154 1.5 80
  184.0889 1.9 101
  185.0943 16.6 886
  186.1014 0.6 32
  187.1101 6.1 325
  189.0897 1.4 74
  190.0765 0.8 42
  191.0856 0.6 32
  192.0945 1.5 80
  193.1006 5 267
  194.0717 0.8 42
  194.1056 0.5 26
  195.0775 5.5 293
  195.1177 0.8 42
  196.0866 5.8 309
  197.0954 3.2 170
  197.1291 0.6 32
  198.1041 1.1 58
  199.1108 2.6 138
  201.1253 0.7 37
  202.0749 0.5 26
  203.0843 1.2 64
  204.0917 0.9 48
  205.0981 1.9 101
  206.1077 1.1 58
  207.0786 1.1 58
  207.1114 1.5 80
  208.0866 3.4 181
  209.0941 9.7 518
  209.1276 0.7 37
  210.1018 3.6 192
  210.1383 0.5 26
  211.1111 10.5 560
  212.1171 1.1 58
  213.1234 2.1 112
  215.084 1 53
  216.0976 0.7 37
  217.1043 1.1 58
  218.1083 1.2 64
  219.0787 0.7 37
  219.1167 0.9 48
  220.1241 1.8 96
  221.0933 3 160
  221.1357 0.9 48
  222.1027 4.5 240
  223.1098 7.4 395
  224.1175 3 160
  225.127 2.8 149
  225.1693 0.5 26
  228.0974 0.7 37
  229.101 0.6 32
  230.1035 0.5 26
  231.0748 0.8 42
  231.1152 0.4 21
  232.0888 0.6 32
  233.0936 1.6 85
  233.1317 0.5 26
  234.105 1.7 90
  235.1104 3.7 197
  235.1464 1.1 58
  236.1186 3.9 208
  237.0898 0.5 26
  237.1252 4.5 240
  238.1336 2.8 149
  239.1409 1 53
  239.1539 0.5 26
  243.1197 0.5 26
  244.0873 0.5 26
  245.0924 0.9 48
  246.104 1.1 58
  247.1108 2.2 117
  247.1433 0.5 26
  248.1202 1.1 58
  249.1246 2.6 138
  250.1346 1.3 69
  251.1035 0.8 42
  251.1411 4 213
  253.116 0.6 32
  253.1578 2.5 133
  258.1045 0.8 42
  259.1072 1.5 80
  260.1141 0.5 26
  261.1253 1.6 85
  262.1327 1.2 64
  263.1399 1.9 101
  263.177 1.5 80
  264.1503 0.6 32
  265.1565 10.2 544
  273.126 1.6 85
  275.1409 0.5 26
  277.1616 0.4 21
  278.1644 0.4 21
  279.171 1.2 64
  280.1807 1.3 69
  288.1469 0.5 26
//