ACCESSION: EA262107
RECORD_TITLE: Methylprednisolone; LC-ESI-ITFT; MS2; 90%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  91.0541 1 C7H7+ 91.0542 -1.94
  93.0699 1 C7H9+ 93.0699 0.47
  105.0697 1 C8H9+ 105.0699 -1.49
  107.0858 1 C8H11+ 107.0855 2.18
  115.0539 1 C9H7+ 115.0542 -2.49
  117.0696 1 C9H9+ 117.0699 -2.79
  119.0859 1 C9H11+ 119.0855 3.13
  121.065 1 C8H9O+ 121.0648 1.89
  129.0704 1 C10H9+ 129.0699 4.05
  135.0799 1 C9H11O+ 135.0804 -3.64
  142.0772 1 C11H10+ 142.0777 -3.39
  145.0643 1 C10H9O+ 145.0648 -3.11
  146.0732 1 C10H10O+ 146.0726 3.93
  181.0647 1 C13H9O+ 181.0648 -0.56
  195.0806 1 C14H11O+ 195.0804 0.66
  196.088 1 C14H12O+ 196.0883 -1.36
  209.0964 1 C15H13O+ 209.0961 1.28
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  91.0541 15531.5 999
  93.0699 5001.2 321
  105.0697 9849.6 633
  107.0858 3928.7 252
  115.0539 6078 390
  117.0696 4746.8 305
  119.0859 4500.3 289
  121.065 12158 782
  129.0704 4613.1 296
  135.0799 4832.6 310
  142.0772 5003.8 321
  145.0643 4722.1 303
  146.0732 4194 269
  181.0647 3713.6 238
  195.0806 3805.3 244
  196.088 4972.2 319
  209.0964 4075 262
