ACCESSION: EA262103
RECORD_TITLE: Methylprednisolone; LC-ESI-ITFT; MS2; 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$ANNOTATION: m/z num {formula mass error(ppm)}
  135.0804 1 C9H11O+ 135.0804 -0.68
  161.096 1 C11H13O+ 161.0961 -0.26
  185.0961 1 C13H13O+ 185.0961 0.05
  187.1116 1 C13H15O+ 187.1117 -0.76
  211.1119 1 C15H15O+ 211.1117 0.89
  237.1282 1 C17H17O+ 237.1274 3.24
  251.1424 1 C18H19O+ 251.143 -2.71
  253.1586 1 C18H21O+ 253.1587 -0.44
  277.1591 1 C20H21O+ 277.1587 1.44
  279.1747 1 C20H23O+ 279.1743 1.14
  280.1816 1 C20H24O+ 280.1822 -2.09
  293.1891 1 C21H25O+ 293.19 -3.01
  297.1485 1 C19H21O3+ 297.1485 -0.04
  303.1754 1 C22H23O+ 303.1743 3.62
  321.184 1 C22H25O2+ 321.1849 -2.82
  339.1951 1 C22H27O3+ 339.1955 -1.12
  357.2063 1 C22H29O4+ 357.206 0.8
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  135.0804 18475.3 683
  161.096 27017.4 999
  185.0961 15442.5 571
  187.1116 14518.6 536
  211.1119 4265.5 157
  237.1282 6822.3 252
  251.1424 9543 352
  253.1586 26019.6 962
  277.1591 3401.7 125
  279.1747 11002.7 406
  280.1816 5956.8 220
  293.1891 5799.5 214
  297.1485 3137.3 116
  303.1754 8653.8 319
  321.184 9912.5 366
  339.1951 12005.6 443
  357.2063 18706.3 691
