MassBank Record: AU107601

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Methylprednisolone; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU107601
RECORD_TITLE: Methylprednisolone; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2016.02.20
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1076

CH$NAME: Methylprednisolone CH$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$SMILES: C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$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 8.599 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$FOCUSED_ION: BASE_PEAK 375.219 MS$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$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-0a6r-0019000000-3a4955cf7cc34e1e8d0f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 135.0806 C9H11O+ 1 135.0804 0.86 147.0808 C10H11O+ 1 147.0804 2.13 161.0968 C11H13O+ 1 161.0961 4.23 162.1012 C10[13]CH13O+ 1 162.1 7.73 165.0913 C10H13O2+ 1 165.091 2.07 175.1125 C12H15O+ 1 175.1117 4.54 183.1017 C10H15O3+ 1 183.1016 0.79 185.0968 C13H13O+ 1 185.0961 4.06 187.1119 C13H15O+ 1 187.1117 1.08 211.1132 C15H15O+ 1 211.1117 7.01 213.1299 C15H17O+ 1 213.1274 11.89 225.1283 C16H17O+ 1 225.1274 4.22 231.1381 C15H19O2+ 1 231.138 0.79 237.1266 C17H17O+ 1 237.1274 -3.39 239.1456 C17H19O+ 1 239.143 10.57 251.1438 C18H19O+ 1 251.143 2.9 252.149 C17[13]CH19O+ 1 252.1469 8.01 253.1602 C18H21O+ 1 253.1587 5.8 254.162 C17[13]CH21O+ 1 254.1626 -2.48 255.175 C18H23O+ 1 255.1743 2.54 263.144 C19H19O+ 1 263.143 3.5 267.1393 C18H19O2+ 1 267.138 5.16 277.1592 C20H21O+ 1 277.1587 1.87 279.1389 C19H19O2+ 1 279.138 3.31 279.1755 C20H23O+ 1 279.1743 4.05 280.1792 C19[13]CH23O+ 1 280.1782 3.33 281.1903 C20H25O+ 1 281.19 1.22 282.1955 C19[13]CH25O+ 1 282.1939 5.72 291.1776 C21H23O+ 1 291.1743 11.09 293.1545 C20H21O2+ 1 293.1536 3.08 293.1912 C21H25O+ 1 293.19 4.23 294.159 C19[13]CH21O2+ 1 294.1575 5.13 294.1941 C20[13]CH25O+ 1 294.1939 0.64 295.171 C20H23O2+ 1 295.1693 6.03 297.1495 C19H21O3+ 1 297.1485 3.36 297.1871 C20H25O2+ 1 297.1849 7.32 303.1765 C22H23O+ 1 303.1743 7.1 304.1771 C21[13]CH23O+ 1 304.1782 -3.8 309.1862 C21H25O2+ 1 309.1849 4.12 310.1926 C20[13]CH25O2+ 1 310.1888 12.17 311.2008 C21H27O2+ 1 311.2006 0.63 315.162 C19H23O4+ 1 315.1591 9.36 321.1866 C22H25O2+ 1 321.1849 5.38 322.1905 C21[13]CH25O2+ 1 322.1888 5.11 327.1967 C21H27O3+ 1 327.1955 3.73 329.2126 C21H29O3+ 1 329.2111 4.5 339.1975 C22H27O3+ 1 339.1955 6.11 340.2009 C22H28O3+ 1 340.2033 -6.93 341.2049 C21[13]CH28O3+ 1 341.2072 -6.75 357.2084 C22H29O4+ 1 357.206 6.58 358.2115 C22H30O4+ 1 358.2139 -6.56 359.2135 C21[13]CH30O4+ 1 359.2178 -11.96 375.2193 C22H31O5+ 1 375.2166 7.13 376.2221 C21[13]CH31O5+ 1 376.2205 4.37 377.2258 C20[13]C2H31O5+ 1 377.2239 5.22 PK$NUM_PEAK: 55 PK$PEAK: m/z int. rel.int. 135.0806 5124 28 147.0808 1120 6 161.0968 9460 52 162.1012 1104 6 165.0913 1404 7 175.1125 1424 7 183.1017 1464 8 185.0968 3608 19 187.1119 4116 22 211.1132 1100 6 213.1299 2076 11 225.1283 1140 6 231.1381 1264 6 237.1266 1700 9 239.1456 1320 7 251.1438 3752 20 252.149 904 4 253.1602 7640 42 254.162 1976 10 255.175 2016 11 263.144 936 5 267.1393 1388 7 277.1592 2816 15 279.1389 1608 8 279.1755 8152 45 280.1792 2368 13 281.1903 3944 21 282.1955 936 5 291.1776 1728 9 293.1545 6124 33 293.1912 5440 30 294.159 1552 8 294.1941 992 5 295.171 1656 9 297.1495 1524 8 297.1871 2644 14 303.1765 6948 38 304.1771 1424 7 309.1862 2876 15 310.1926 908 5 311.2008 2152 11 315.162 1260 6 321.1866 29244 161 322.1905 6436 35 327.1967 2108 11 329.2126 1024 5 339.1975 73292 405 340.2009 15164 83 341.2049 2196 12 357.2084 180668 999 358.2115 37340 206 359.2135 5272 29 375.2193 122336 676 376.2221 23500 129 377.2258 3016 16 //