ACCESSION: EA262111
RECORD_TITLE: Methylprednisolone; LC-ESI-ITFT; MS2; 60%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  105.07 1 C8H9+ 105.0699 1.17
  121.0648 1 C8H9O+ 121.0648 -0.01
  135.0802 1 C9H11O+ 135.0804 -1.56
  145.0647 1 C10H9O+ 145.0648 -0.63
  159.0803 1 C11H11O+ 159.0804 -0.76
  161.0959 1 C11H13O+ 161.0961 -1.13
  171.0807 1 C12H11O+ 171.0804 1.34
  185.0959 1 C13H13O+ 185.0961 -1.3
  187.1125 1 C13H15O+ 187.1117 4.16
  196.0887 1 C14H12O+ 196.0883 2.42
  209.0968 1 C15H13O+ 209.0961 3.53
  211.1115 1 C15H15O+ 211.1117 -0.91
  223.1118 1 C16H15O+ 223.1117 0.44
  251.1425 1 C18H19O+ 251.143 -1.96
  265.1591 1 C19H21O+ 265.1587 1.62
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  105.07 2766.6 154
  121.0648 8315.4 465
  135.0802 13018.5 728
  145.0647 1880.4 105
  159.0803 5250 293
  161.0959 17855.4 999
  171.0807 2883.9 161
  185.0959 8752.3 489
  187.1125 3839.1 214
  196.0887 3530.1 197
  209.0968 4500.7 251
  211.1115 6658.9 372
  223.1118 3325.2 186
  251.1425 3122 174
  265.1591 4099.3 229
