ACCESSION: MSBNK-Eawag-EQ303101
RECORD_TITLE: Xylometazoline; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$SPLASH: splash10-0002-0090000000-c862fcdd09df2d7e84e1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0544 C9H7+ 1 115.0542 1.85
  145.1008 C11H13+ 1 145.1012 -2.73
  189.1387 C12H17N2+ 1 189.1386 0.56
  245.2012 C16H25N2+ 1 245.2012 0.02
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  115.0544 2996285.9 1
  145.1008 2594225.7 1
  189.1387 3952695.2 1
  245.2012 2144211591.8 999
//