ACCESSION: MSBNK-Eawag-EQ303103
RECORD_TITLE: Xylometazoline; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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
//