ACCESSION: MSBNK-Eawag-EA262110
RECORD_TITLE: Methylprednisolone; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-01p9-0960000000-22e2342fcec2bf1cd833
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.065 C8H9O+ 1 121.0648 1.56
  135.0804 C9H11O+ 1 135.0804 -0.68
  147.08 C10H11O+ 1 147.0804 -2.66
  159.08 C11H11O+ 1 159.0804 -2.9
  161.096 C11H13O+ 1 161.0961 -0.63
  173.0964 C12H13O+ 1 173.0961 1.67
  185.0959 C13H13O+ 1 185.0961 -0.98
  187.1116 C13H15O+ 1 187.1117 -0.49
  211.1118 C15H15O+ 1 211.1117 0.47
  213.1272 C15H17O+ 1 213.1274 -1.09
  223.1118 C16H15O+ 1 223.1117 0.17
  237.1278 C17H17O+ 1 237.1274 1.89
  251.1425 C18H19O+ 1 251.143 -2
  253.1586 C18H21O+ 1 253.1587 -0.44
  265.158 C19H21O+ 1 265.1587 -2.53
  279.1744 C20H23O+ 1 279.1743 0.32
  280.1821 C20H24O+ 1 280.1822 -0.06
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  121.065 4048.4 206
  135.0804 11998 612
  147.08 2473.3 126
  159.08 2680.9 136
  161.096 19572.9 999
  173.0964 2158.7 110
  185.0959 13773.4 702
  187.1116 9145.6 466
  211.1118 10022.4 511
  213.1272 2810.9 143
  223.1118 2480.8 126
  237.1278 4616.4 235
  251.1425 5048.2 257
  253.1586 11411 582
  265.158 4184 213
  279.1744 3266.6 166
  280.1821 5195.3 265
//