ACCESSION: MSBNK-Eawag-EA262106
RECORD_TITLE: Methylprednisolone; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0a4r-0910000000-a2d2af7f573229dc3147
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0544 C7H7+ 1 91.0542 2.34
  93.07 C7H9+ 1 93.0699 1.32
  105.0699 C8H9+ 1 105.0699 0.13
  107.0857 C8H11+ 1 107.0855 1.34
  115.0538 C9H7+ 1 115.0542 -3.27
  117.0693 C9H9+ 1 117.0699 -4.67
  119.0857 C9H11+ 1 119.0855 1.79
  121.0648 C8H9O+ 1 121.0648 0.15
  135.0803 C9H11O+ 1 135.0804 -1.05
  142.0778 C11H10+ 1 142.0777 0.69
  158.073 C11H10O+ 1 158.0726 2.17
  159.0802 C11H11O+ 1 159.0804 -1.27
  161.0961 C11H13O+ 1 161.0961 0.3
  171.0803 C12H11O+ 1 171.0804 -1.12
  185.0965 C13H13O+ 1 185.0961 1.94
  187.1118 C13H15O+ 1 187.1117 0.05
  195.0812 C14H11O+ 1 195.0804 4.04
  196.0875 C14H12O+ 1 196.0883 -4.01
  209.0951 C15H13O+ 1 209.0961 -4.6
  211.1109 C15H15O+ 1 211.1117 -3.8
  223.1128 C16H15O+ 1 223.1117 4.83
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  91.0544 5546.9 416
  93.07 4038.3 303
  105.0699 11996.4 900
  107.0857 5959.5 447
  115.0538 4241 318
  117.0693 6764.7 507
  119.0857 3367.2 252
  121.0648 13307.2 999
  135.0803 9999.3 750
  142.0778 4312.5 323
  158.073 4303.6 323
  159.0802 5457.9 409
  161.0961 11231.6 843
  171.0803 3632.5 272
  185.0965 7153.4 537
  187.1118 3357.5 252
  195.0812 3445.5 258
  196.0875 4523.8 339
  209.0951 6851.1 514
  211.1109 3584.3 269
  223.1128 3118.3 234
//