MassBank Record: EQ303103



 Xylometazoline; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ303103
RECORD_TITLE: Xylometazoline; LC-ESI-QFT; MS2; CE: 45; 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 CH$LINK: COMPTOX DTXSID8046957
AC$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 45 (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$SPLASH: splash10-0002-0190000000-fea379e1a78158c80c57 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0699 C4H9+ 1 57.0699 0.41 84.068 C4H8N2+ 1 84.0682 -1.78 119.0856 C9H11+ 1 119.0855 0.28 133.1013 C10H13+ 1 133.1012 0.85 145.1006 C11H13+ 1 145.1012 -3.98 146.0964 C10H12N+ 1 146.0964 -0.18 160.1244 C12H16+ 1 160.1247 -1.39 161.1325 C12H17+ 1 161.1325 0.14 175.1481 C13H19+ 1 175.1481 -0.04 188.131 C12H16N2+ 1 188.1308 0.9 189.1386 C12H17N2+ 1 189.1386 0.08 215.1539 C14H19N2+ 1 215.1543 -1.93 229.1697 C15H21N2+ 1 229.1699 -1.16 230.1779 C15H22N2+ 1 230.1778 0.43 245.2013 C16H25N2+ 1 245.2012 0.18 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 57.0699 12209951 6 84.068 3260400.5 1 119.0856 3930469.3 2 133.1013 3508481.7 2 145.1006 3123765.7 1 146.0964 2364180.1 1 160.1244 1945806.7 1 161.1325 27301995.6 15 175.1481 39146272.6 22 188.131 2425422.1 1 189.1386 179581782.2 102 215.1539 2124797.3 1 229.1697 12131085.4 6 230.1779 33060099 18 245.2013 1752067793.2 999 //

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