MassBank Record: EQ324301



 Prednisone; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ324301
RECORD_TITLE: Prednisone; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck BDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3243

CH$NAME: Prednisone CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C21H26O5 CH$EXACT_MASS: 358.17802 CH$SMILES: O=C(CO)[C@@]3(O)CC[C@H]2[C@@H]4CC\C1=C\C(=O)\C=C/[C@]1(C)[C@H]4C(=O)C[C@@]23C CH$IUPAC: InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 53-03-2 CH$LINK: KEGG C07370 CH$LINK: LIPIDMAPS LMST02030180 CH$LINK: PUBCHEM CID:5865 CH$LINK: INCHIKEY XOFYZVNMUHMLCC-ZPOLXVRWSA-N CH$LINK: CHEMSPIDER 5656 CH$LINK: COMPTOX DTXSID4021185
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 7.5 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 359.1857 MS$FOCUSED_ION: PRECURSOR_M/Z 359.1853 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0a4l-0149000000-088a79de5c16e3384162 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 93.0699 C7H9+ 1 93.0699 0.68 95.0491 C6H7O+ 1 95.0491 0.09 95.0856 C7H11+ 1 95.0855 1.09 99.0441 C5H7O2+ 1 99.0441 0.34 101.0598 C5H9O2+ 1 101.0597 1.13 107.0858 C8H11+ 1 107.0855 2.74 109.0649 C7H9O+ 1 109.0648 0.9 109.1011 C8H13+ 1 109.1012 -0.52 111.0806 C7H11O+ 1 111.0804 1.34 115.0753 C6H11O2+ 1 115.0754 -0.66 119.0855 C9H11+ 1 119.0855 -0.39 121.0648 C8H9O+ 1 121.0648 -0.01 123.0804 C8H11O+ 1 123.0804 0.07 135.0805 C9H11O+ 1 135.0804 0.14 137.0962 C9H13O+ 1 137.0961 0.94 139.0752 C8H11O2+ 1 139.0754 -1.41 145.0648 C10H9O+ 1 145.0648 -0.22 147.0805 C10H11O+ 1 147.0804 0.67 151.0759 C9H11O2+ 1 151.0754 3.34 153.0911 C9H13O2+ 1 153.091 0.87 159.0806 C11H11O+ 1 159.0804 0.93 161.0962 C11H13O+ 1 161.0961 0.86 163.0755 C10H11O2+ 1 163.0754 1.01 165.0911 C10H13O2+ 1 165.091 0.63 171.0805 C12H11O+ 1 171.0804 0.05 173.096 C12H13O+ 1 173.0961 -0.24 175.0753 C11H11O2+ 1 175.0754 -0.32 177.0909 C11H13O2+ 1 177.091 -0.71 181.0859 C10H13O3+ 1 181.0859 -0.06 183.1017 C10H15O3+ 1 183.1016 0.82 185.0594 C12H9O2+ 1 185.0597 -1.65 185.0964 C13H13O+ 1 185.0961 1.67 187.0755 C12H11O2+ 1 187.0754 0.72 187.1119 C13H15O+ 1 187.1117 0.74 189.091 C12H13O2+ 1 189.091 0.23 195.1016 C11H15O3+ 1 195.1016 0.15 197.0961 C14H13O+ 1 197.0961 -0.01 199.1115 C14H15O+ 1 199.1117 -1.26 201.1276 C14H17O+ 1 201.1274 0.89 203.1066 C13H15O2+ 1 203.1067 -0.28 209.0964 C15H13O+ 1 209.0961 1.43 211.1117 C15H15O+ 1 211.1117 -0.39 213.0909 C14H13O2+ 1 213.091 -0.26 213.1276 C15H17O+ 1 213.1274 0.74 215.1067 C14H15O2+ 1 215.1067 0.25 221.0963 C16H13O+ 1 221.0961 1.03 223.112 C16H15O+ 1 223.1117 0.98 225.0909 C15H13O2+ 1 225.091 -0.25 225.1273 C16H17O+ 1 225.1274 -0.36 227.1069 C15H15O2+ 1 227.1067 0.9 227.1429 C16H19O+ 1 227.143 -0.8 235.1119 C17H15O+ 1 235.1117 0.67 237.1275 C17H17O+ 1 237.1274 0.25 239.1068 C16H15O2+ 1 239.1067 0.73 239.1431 C17H19O+ 1 239.143 0.29 241.1224 C16H17O2+ 1 241.1223 0.43 247.1117 C18H15O+ 1 247.1117 -0.33 249.1274 C18H17O+ 1 249.1274 0.03 251.1427 C18H19O+ 1 251.143 -1.56 253.1225 C17H17O2+ 1 253.1223 0.77 253.1587 C18H21O+ 1 253.1587 0.19 255.1381 C17H19O2+ 1 255.138 0.64 255.1749 C18H23O+ 1 255.1743 2.31 261.1274 C19H17O+ 1 261.1274 -0.12 262.1356 C19H18O+ 1 262.1352 1.46 263.1431 C19H19O+ 1 263.143 0.37 264.1512 C19H20O+ 1 264.1509 1.19 265.1222 C18H17O2+ 1 265.1223 -0.48 265.1587 C19H21O+ 1 265.1587 0.11 267.138 C18H19O2+ 1 267.138 0.09 267.1743 C19H23O+ 1 267.1743 -0.01 275.1436 C20H19O+ 1 275.143 1.92 277.1589 C20H21O+ 1 277.1587 0.61 279.1384 C19H19O2+ 1 279.138 1.48 281.1537 C19H21O2+ 1 281.1536 0.48 283.1693 C19H23O2+ 1 283.1693 0.22 287.1433 C21H19O+ 1 287.143 0.73 293.1536 C20H21O2+ 1 293.1536 -0.12 295.1694 C20H23O2+ 1 295.1693 0.55 297.1488 C19H21O3+ 1 297.1485 0.84 299.1654 C19H23O3+ 1 299.1642 4.11 305.1538 C21H21O2+ 1 305.1536 0.73 311.1643 C20H23O3+ 1 311.1642 0.48 313.18 C20H25O3+ 1 313.1798 0.44 323.1644 C21H23O3+ 1 323.1642 0.62 329.1748 C20H25O4+ 1 329.1747 0.16 331.19 C20H27O4+ 1 331.1904 -1.07 341.1751 C21H25O4+ 1 341.1747 0.95 359.1856 C21H27O5+ 1 359.1853 0.81 PK$NUM_PEAK: 89 PK$PEAK: m/z int. rel.int. 93.0699 1022313.3 17 95.0491 324253.2 5 95.0856 373600.9 6 99.0441 68719.1 1 101.0598 776986.9 13 107.0858 351188.3 6 109.0649 620210.5 10 109.1011 71240.2 1 111.0806 321033.5 5 115.0753 79364.2 1 119.0855 221524.3 3 121.0648 360267.9 6 123.0804 385739.8 6 135.0805 950976.3 16 137.0962 1266137.9 21 139.0752 394604.1 6 145.0648 80504.8 1 147.0805 6409903.4 111 151.0759 93399.1 1 153.0911 922120.1 16 159.0806 1243918.4 21 161.0962 1271452.8 22 163.0755 683432.8 11 165.0911 350862.4 6 171.0805 2105871.5 36 173.096 1184466.4 20 175.0753 83264.4 1 177.0909 107158.1 1 181.0859 1201847.5 20 183.1017 2164512.7 37 185.0594 111147.9 1 185.0964 384128.1 6 187.0755 1185808.5 20 187.1119 262575.2 4 189.091 334588.1 5 195.1016 85929.2 1 197.0961 1477007.7 25 199.1115 739164.6 12 201.1276 62101.2 1 203.1066 223272.6 3 209.0964 576570.9 10 211.1117 513692 8 213.0909 255660.1 4 213.1276 2852123.8 49 215.1067 493402.6 8 221.0963 449626.7 7 223.112 1083412.1 18 225.0909 281752 4 225.1273 871607.6 15 227.1069 326020 5 227.1429 232834.6 4 235.1119 654219.4 11 237.1275 5297386.6 91 239.1068 1962459.3 34 239.1431 621185.8 10 241.1224 325458.4 5 247.1117 207060.1 3 249.1274 310611.5 5 251.1427 406693.9 7 253.1225 3091654.5 53 253.1587 630284.4 10 255.1381 1658207.9 28 255.1749 124639.8 2 261.1274 2308766 40 262.1356 62940.2 1 263.1431 2950238.9 51 264.1512 351222.3 6 265.1222 385956.3 6 265.1587 5876040.5 102 267.138 8737714.4 151 267.1743 652299.3 11 275.1436 507055 8 277.1589 3485755.9 60 279.1384 669608.9 11 281.1537 2086198.9 36 283.1693 2644979.6 45 287.1433 2006570.9 34 293.1536 2092685.7 36 295.1694 12689090.3 220 297.1488 821027.9 14 299.1654 71365.5 1 305.1538 8393465.6 145 311.1643 2374899.6 41 313.18 18533387.8 321 323.1644 17702046.2 307 329.1748 374228.6 6 331.19 111902.2 1 341.1751 41907461.9 727 359.1856 57539931 999 //

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