ACCESSION: MSBNK-Eawag-EA262106
RECORD_TITLE: Methylprednisolone; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [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 75 % (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$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0a4r-0910000000-a2d2af7f573229dc3147
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0544 C7H7+ 1 91.0542 2.34
93.07 C7H9+ 1 93.0699 1.32
105.0699 C8H9+ 1 105.0699 0.13
107.0857 C8H11+ 1 107.0855 1.34
115.0538 C9H7+ 1 115.0542 -3.27
117.0693 C9H9+ 1 117.0699 -4.67
119.0857 C9H11+ 1 119.0855 1.79
121.0648 C8H9O+ 1 121.0648 0.15
135.0803 C9H11O+ 1 135.0804 -1.05
142.0778 C11H10+ 1 142.0777 0.69
158.073 C11H10O+ 1 158.0726 2.17
159.0802 C11H11O+ 1 159.0804 -1.27
161.0961 C11H13O+ 1 161.0961 0.3
171.0803 C12H11O+ 1 171.0804 -1.12
185.0965 C13H13O+ 1 185.0961 1.94
187.1118 C13H15O+ 1 187.1117 0.05
195.0812 C14H11O+ 1 195.0804 4.04
196.0875 C14H12O+ 1 196.0883 -4.01
209.0951 C15H13O+ 1 209.0961 -4.6
211.1109 C15H15O+ 1 211.1117 -3.8
223.1128 C16H15O+ 1 223.1117 4.83
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
91.0544 5546.9 416
93.07 4038.3 303
105.0699 11996.4 900
107.0857 5959.5 447
115.0538 4241 318
117.0693 6764.7 507
119.0857 3367.2 252
121.0648 13307.2 999
135.0803 9999.3 750
142.0778 4312.5 323
158.073 4303.6 323
159.0802 5457.9 409
161.0961 11231.6 843
171.0803 3632.5 272
185.0965 7153.4 537
187.1118 3357.5 252
195.0812 3445.5 258
196.0875 4523.8 339
209.0951 6851.1 514
211.1109 3584.3 269
223.1128 3118.3 234
//