ACCESSION: MSBNK-Eawag-EA262109
RECORD_TITLE: Methylprednisolone; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2621

CH$NAME: Methylprednisolone
CH$NAME: (6alpha,11beta)-11,17,21-trihydroxy-6-methylpregna-1,4-diene-3,20-dione
CH$NAME: (6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxy-1-oxoethyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₃₀O₅
CH$EXACT_MASS: 374.2093
CH$SMILES: [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]3([H])[C@@]2([H])C[C@]([H])(C)C4=CC(=O)C=C[C@]34C
CH$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: PUBCHEM CID:6741
CH$LINK: INCHIKEY VHRSUDSXCMQTMA-PJHHCJLFSA-N
CH$LINK: CHEMSPIDER 6485
CH$LINK: COMPTOX DTXSID7023300

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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 9.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 375.2176
MS$FOCUSED_ION: PRECURSOR_M/Z 375.2166
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 1.3.1

PK$SPLASH: splash10-0gw0-0974000000-af5d4ebce055ce6efb23
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0644 C8H9O+ 1 121.0648 -2.82
  135.0803 C9H11O+ 1 135.0804 -0.75
  147.0803 C10H11O+ 1 147.0804 -1.17
  159.0807 C11H11O+ 1 159.0804 1.69
  161.096 C11H13O+ 1 161.0961 -0.32
  173.0957 C12H13O+ 1 173.0961 -2.38
  175.1113 C12H15O+ 1 175.1117 -2.69
  185.0961 C13H13O+ 1 185.0961 -0.06
  187.1119 C13H15O+ 1 187.1117 0.79
  211.1119 C15H15O+ 1 211.1117 0.89
  213.1269 C15H17O+ 1 213.1274 -2.49
  237.1277 C17H17O+ 1 237.1274 1.43
  251.1431 C18H19O+ 1 251.143 0.31
  253.1583 C18H21O+ 1 253.1587 -1.39
  277.1586 C20H21O+ 1 277.1587 -0.48
  279.1742 C20H23O+ 1 279.1743 -0.33
  280.1814 C20H24O+ 1 280.1822 -2.81
  281.1891 C20H25O+ 1 281.19 -3.1
  293.1891 C21H25O+ 1 293.19 -2.87
  297.1484 C19H21O3+ 1 297.1485 -0.41
  303.1741 C22H23O+ 1 303.1743 -0.73
  321.185 C22H25O2+ 1 321.1849 0.32
  339.1955 C22H27O3+ 1 339.1955 0.09
  357.2058 C22H29O4+ 1 357.206 -0.55
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  121.0644 3436.6 157
  135.0803 12831.5 588
  147.0803 3015 138
  159.0807 2400.3 110
  161.096 21783 999
  173.0957 3453.7 158
  175.1113 2200.7 100
  185.0961 10627.1 487
  187.1119 10907.3 500
  211.1119 4728.8 216
  213.1269 2053.4 94
  237.1277 4170.8 191
  251.1431 6992 320
  253.1583 17939.5 822
  277.1586 3323.8 152
  279.1742 8046.6 369
  280.1814 6499 298
  281.1891 3009.5 138
  293.1891 3281 150
  297.1484 2080.5 95
  303.1741 6989.2 320
  321.185 10104.4 463
  339.1955 8591.5 394
  357.2058 12484.3 572
//