ACCESSION: MSBNK-Eawag-EA262104
RECORD_TITLE: Methylprednisolone; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-01p9-0940000000-baa402ac94c228229ea2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  107.0857 C8H11+ 1 107.0855 1.43
  121.0647 C8H9O+ 1 121.0648 -0.67
  135.0804 C9H11O+ 1 135.0804 -0.08
  159.0806 C11H11O+ 1 159.0804 0.87
  161.0959 C11H13O+ 1 161.0961 -1.19
  173.0957 C12H13O+ 1 173.0961 -2.32
  175.111 C12H15O+ 1 175.1117 -4.01
  185.0962 C13H13O+ 1 185.0961 0.86
  187.112 C13H15O+ 1 187.1117 1.17
  211.1111 C15H15O+ 1 211.1117 -3.18
  213.1275 C15H17O+ 1 213.1274 0.41
  237.1272 C17H17O+ 1 237.1274 -1.02
  251.1442 C18H19O+ 1 251.143 4.73
  253.1582 C18H21O+ 1 253.1587 -1.86
  265.1576 C19H21O+ 1 265.1587 -4.15
  279.173 C20H23O+ 1 279.1743 -4.66
  280.1822 C20H24O+ 1 280.1822 0.19
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  107.0857 4534.8 133
  121.0647 12803.5 377
  135.0804 20649.7 608
  159.0806 6586.2 194
  161.0959 33882.8 999
  173.0957 2672.9 78
  175.111 4203.9 123
  185.0962 23514.5 693
  187.112 15792.6 465
  211.1111 14310.3 421
  213.1275 3108.1 91
  237.1272 6768.1 199
  251.1442 7682.6 226
  253.1582 17762.2 523
  265.1576 4587 135
  279.173 3864.8 113
  280.1822 8011.3 236
//