ACCESSION: MSBNK-Eawag-EA262113
RECORD_TITLE: Methylprednisolone; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-05tp-2900000000-b802f5e17b69cd6c707f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0541 C7H7+ 1 91.0542 -1.39
  93.0698 C7H9+ 1 93.0699 -0.39
  105.0698 C8H9+ 1 105.0699 -0.92
  107.0854 C8H11+ 1 107.0855 -0.72
  115.0541 C9H7+ 1 115.0542 -1.27
  117.0698 C9H9+ 1 117.0699 -0.57
  121.0647 C8H9O+ 1 121.0648 -1.08
  129.0699 C10H9+ 1 129.0699 0.03
  135.0803 C9H11O+ 1 135.0804 -1.42
  142.0783 C11H10+ 1 142.0777 4
  146.0727 C10H10O+ 1 146.0726 0.57
  158.0725 C11H10O+ 1 158.0726 -0.67
  181.0641 C13H9O+ 1 181.0648 -3.71
  185.0961 C13H13O+ 1 185.0961 -0.06
  195.08 C14H11O+ 1 195.0804 -2.47
  223.111 C16H15O+ 1 223.1117 -3.23
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  91.0541 6807.8 999
  93.0698 1895.5 278
  105.0698 3702.5 543
  107.0854 1299.8 190
  115.0541 3016.2 442
  117.0698 2632.7 386
  121.0647 5056.3 741
  129.0699 1664.2 244
  135.0803 2184.4 320
  142.0783 1615.4 237
  146.0727 3326.5 488
  158.0725 1918.1 281
  181.0641 1546.7 226
  185.0961 2833.8 415
  195.08 2401.2 352
  223.111 1772.3 260
//