ACCESSION: MSBNK-BAFG-CSL2311095275
RECORD_TITLE: 6alpha-Methylprednisolone; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-01p9-0891000000-609a92fec0620d3598fb
PK$NUM_PEAK: 144
PK$PEAK: m/z int. rel.int.
  67.0576 0.5 34
  77.0408 0.8 55
  79.0563 0.8 55
  91.0545 3.1 216
  93.0706 1.4 97
  95.0863 0.6 41
  97.0685 0.5 34
  105.069 3.3 230
  107.048 0.4 27
  107.0852 1.1 76
  109.1015 0.6 41
  111.0811 0.5 34
  115.0537 1.2 83
  117.0689 1 69
  119.0837 1.2 83
  121.0643 5.9 412
  121.1031 0.5 34
  123.0774 0.5 34
  128.0606 0.9 62
  129.0685 0.6 41
  131.0845 2 139
  133.0662 0.5 34
  133.1008 2.3 160
  135.0795 10 698
  137.0575 0.9 62
  141.0707 0.9 62
  142.0757 0.9 62
  143.0846 1.5 104
  144.0578 0.5 34
  145.0639 1.9 132
  145.101 1.4 97
  146.0703 1.4 97
  147.0789 2.3 160
  147.1173 0.6 41
  149.0948 1 69
  155.0859 0.6 41
  157.0645 0.5 34
  157.1023 1.1 76
  158.071 1.3 90
  159.0803 3.9 272
  159.1157 0.8 55
  160.0926 0.6 41
  161.0955 13.9 971
  165.069 0.7 48
  165.0874 0.5 34
  167.0849 0.5 34
  169.1006 0.6 41
  170.0783 0.5 34
  171.0801 1.6 111
  172.0866 1.7 118
  173.0934 3 209
  175.1104 0.8 55
  177.0889 0.7 48
  178.0765 0.5 34
  179.0854 0.6 41
  181.0625 0.7 48
  181.0974 0.4 27
  183.0819 0.6 41
  183.115 0.4 27
  185.0946 14.3 999
  187.1117 7.2 502
  189.0901 1 69
  191.0823 0.7 48
  193.0976 1.1 76
  195.0803 1.6 111
  195.1154 0.7 48
  196.0874 2.5 174
  197.0923 1.3 90
  198.1049 0.5 34
  199.1115 2.1 146
  201.1244 1 69
  204.0913 0.5 34
  205.112 1.2 83
  207.1146 0.8 55
  208.0872 1.2 83
  209.0949 5.1 356
  209.1343 0.7 48
  210.1016 1.8 125
  210.1168 0.4 27
  211.1105 9.6 670
  213.1269 2.7 188
  218.1084 0.5 34
  219.0818 0.9 62
  219.1209 0.5 34
  220.1225 0.9 62
  221.0949 0.9 62
  222.1028 2.9 202
  223.1113 4.2 293
  224.1195 1.5 104
  225.1266 2.3 160
  227.1383 0.8 55
  231.1418 1.3 90
  233.0964 0.8 55
  234.1026 0.5 34
  235.1089 2.4 167
  235.1452 0.7 48
  236.1197 1.9 132
  237.1266 5 349
  238.1342 1.7 118
  239.1397 2.3 160
  240.1492 0.9 62
  241.1619 0.6 41
  245.0968 0.6 41
  246.099 0.6 41
  247.1125 0.8 55
  248.1217 0.9 62
  249.1271 2 139
  250.1305 0.7 48
  251.1162 0.4 27
  251.1409 6 419
  253.1574 9.4 656
  255.1709 0.9 62
  259.1106 1 69
  261.1254 2 139
  262.1311 1 69
  263.1409 1.6 111
  263.1779 1.1 76
  264.1082 0.6 41
  264.1544 0.5 34
  265.1574 6.2 433
  267.1362 1 69
  269.1497 0.7 48
  273.1219 1 69
  274.1337 1 69
  275.1418 0.7 48
  277.157 2.1 146
  279.1426 1.7 118
  279.1738 4.5 314
  280.1819 4.6 321
  281.1907 1.3 90
  288.1499 1.5 104
  291.1703 1.5 104
  293.1536 0.7 48
  293.1876 2.4 167
  297.1495 1.5 104
  299.1964 0.6 41
  303.1726 3.5 244
  306.1577 0.4 27
  309.185 1 69
  311.1951 0.7 48
  321.183 3.2 223
  327.195 0.5 34
  339.1921 3.1 216
  357.2039 3.1 216
//