ACCESSION: MSBNK-Eawag-EA262103
RECORD_TITLE: Methylprednisolone; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [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 7500
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$SPLASH: splash10-0f79-0895000000-29d1cbf49bb2b32c5a98
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  135.0804 C9H11O+ 1 135.0804 -0.68
  161.096 C11H13O+ 1 161.0961 -0.26
  185.0961 C13H13O+ 1 185.0961 0.05
  187.1116 C13H15O+ 1 187.1117 -0.76
  211.1119 C15H15O+ 1 211.1117 0.89
  237.1282 C17H17O+ 1 237.1274 3.24
  251.1424 C18H19O+ 1 251.143 -2.71
  253.1586 C18H21O+ 1 253.1587 -0.44
  277.1591 C20H21O+ 1 277.1587 1.44
  279.1747 C20H23O+ 1 279.1743 1.14
  280.1816 C20H24O+ 1 280.1822 -2.09
  293.1891 C21H25O+ 1 293.19 -3.01
  297.1485 C19H21O3+ 1 297.1485 -0.04
  303.1754 C22H23O+ 1 303.1743 3.62
  321.184 C22H25O2+ 1 321.1849 -2.82
  339.1951 C22H27O3+ 1 339.1955 -1.12
  357.2063 C22H29O4+ 1 357.206 0.8
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  135.0804 18475.3 683
  161.096 27017.4 999
  185.0961 15442.5 571
  187.1116 14518.6 536
  211.1119 4265.5 157
  237.1282 6822.3 252
  251.1424 9543 352
  253.1586 26019.6 962
  277.1591 3401.7 125
  279.1747 11002.7 406
  280.1816 5956.8 220
  293.1891 5799.5 214
  297.1485 3137.3 116
  303.1754 8653.8 319
  321.184 9912.5 366
  339.1951 12005.6 443
  357.2063 18706.3 691
//