ACCESSION: MSBNK-Eawag-EA262111
RECORD_TITLE: Methylprednisolone; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [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 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$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-01p9-0920000000-63759535c53af1efb13f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
105.07 C8H9+ 1 105.0699 1.17
121.0648 C8H9O+ 1 121.0648 -0.01
135.0802 C9H11O+ 1 135.0804 -1.56
145.0647 C10H9O+ 1 145.0648 -0.63
159.0803 C11H11O+ 1 159.0804 -0.76
161.0959 C11H13O+ 1 161.0961 -1.13
171.0807 C12H11O+ 1 171.0804 1.34
185.0959 C13H13O+ 1 185.0961 -1.3
187.1125 C13H15O+ 1 187.1117 4.16
196.0887 C14H12O+ 1 196.0883 2.42
209.0968 C15H13O+ 1 209.0961 3.53
211.1115 C15H15O+ 1 211.1117 -0.91
223.1118 C16H15O+ 1 223.1117 0.44
251.1425 C18H19O+ 1 251.143 -1.96
265.1591 C19H21O+ 1 265.1587 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
//
