MassBank Record: EQ303102



 Xylometazoline; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ303102
RECORD_TITLE: Xylometazoline; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck BDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3031

CH$NAME: Xylometazoline CH$NAME: 2-(4-tert-butyl-2,6-dimethyl-benzyl)-2-imidazoline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C16H24N2 CH$EXACT_MASS: 244.19395 CH$SMILES: CC1=CC(=CC(=C1CC2=NCCN2)C)C(C)(C)C CH$IUPAC: InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18) CH$LINK: CAS 526-36-3 CH$LINK: KEGG C07913 CH$LINK: PUBCHEM CID:5709 CH$LINK: INCHIKEY HUCJFAOMUPXHDK-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 5507
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 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 8.0 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 245.2014 MS$FOCUSED_ION: PRECURSOR_M/Z 245.2012 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$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0002-0090000000-8a168e444e92aebe729e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 175.1479 C13H19+ 1 175.1481 -1.41 189.1387 C12H17N2+ 1 189.1386 0.45 229.1688 C15H21N2+ 1 229.1699 -4.87 230.1772 C15H22N2+ 1 230.1778 -2.3 245.2013 C16H25N2+ 1 245.2012 0.26 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 175.1479 2726964.7 1 189.1387 12558048.2 6 229.1688 4376156.6 2 230.1772 2128257.1 1 245.2013 1820756233.8 999 //