ACCESSION: EA262109
RECORD_TITLE: Methylprednisolone; LC-ESI-ITFT; MS2; 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$ANNOTATION: m/z num {formula mass error(ppm)}
  121.0644 1 C8H9O+ 121.0648 -2.82
  135.0803 1 C9H11O+ 135.0804 -0.75
  147.0803 1 C10H11O+ 147.0804 -1.17
  159.0807 1 C11H11O+ 159.0804 1.69
  161.096 1 C11H13O+ 161.0961 -0.32
  173.0957 1 C12H13O+ 173.0961 -2.38
  175.1113 1 C12H15O+ 175.1117 -2.69
  185.0961 1 C13H13O+ 185.0961 -0.06
  187.1119 1 C13H15O+ 187.1117 0.79
  211.1119 1 C15H15O+ 211.1117 0.89
  213.1269 1 C15H17O+ 213.1274 -2.49
  237.1277 1 C17H17O+ 237.1274 1.43
  251.1431 1 C18H19O+ 251.143 0.31
  253.1583 1 C18H21O+ 253.1587 -1.39
  277.1586 1 C20H21O+ 277.1587 -0.48
  279.1742 1 C20H23O+ 279.1743 -0.33
  280.1814 1 C20H24O+ 280.1822 -2.81
  281.1891 1 C20H25O+ 281.19 -3.1
  293.1891 1 C21H25O+ 293.19 -2.87
  297.1484 1 C19H21O3+ 297.1485 -0.41
  303.1741 1 C22H23O+ 303.1743 -0.73
  321.185 1 C22H25O2+ 321.1849 0.32
  339.1955 1 C22H27O3+ 339.1955 0.09
  357.2058 1 C22H29O4+ 357.206 -0.55
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  121.0644 3436.6 157
  135.0803 12831.5 588
  147.0803 3015 138
  159.0807 2400.3 110
  161.096 21783 999
  173.0957 3453.7 158
  175.1113 2200.7 100
  185.0961 10627.1 487
  187.1119 10907.3 500
  211.1119 4728.8 216
  213.1269 2053.4 94
  237.1277 4170.8 191
  251.1431 6992 320
  253.1583 17939.5 822
  277.1586 3323.8 152
  279.1742 8046.6 369
  280.1814 6499 298
  281.1891 3009.5 138
  293.1891 3281 150
  297.1484 2080.5 95
  303.1741 6989.2 320
  321.185 10104.4 463
  339.1955 8591.5 394
  357.2058 12484.3 572
