MassBank Record: EA020308



 Ibuprofen; LC-ESI-ITFT; MS2; CE: 15%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA020308
RECORD_TITLE: Ibuprofen; LC-ESI-ITFT; MS2; CE: 15%; 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 203

CH$NAME: Ibuprofen CH$NAME: (S)-(+)-Ibuprofen CH$NAME: (2S)-2-(4-isobutylphenyl)propionic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C13H18O2 CH$EXACT_MASS: 206.1307 CH$SMILES: c1([C@@H](C(O)=O)C)ccc(CC(C)C)cc1 CH$IUPAC: InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1 CH$LINK: CAS 51146-56-6 CH$LINK: KEGG D03715 CH$LINK: PUBCHEM CID:39912 CH$LINK: INCHIKEY HEFNNWSXXWATRW-JTQLQIEISA-N CH$LINK: CHEMSPIDER 36498
AC$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 15 % (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$CHROMATOGRAPHY: RETENTION_TIME 13.6 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 229.1196 MS$FOCUSED_ION: PRECURSOR_M/Z 207.138 MS$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$SPLASH: splash10-03di-0900000000-fe15b0b2af67ee4b396a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 161.1324 C12H17+ 1 161.1325 -0.48 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 161.1324 52730 999 //