ACCESSION: MSBNK-Eawag-EQ303104
RECORD_TITLE: Xylometazoline; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-0002-0490000000-f84be52191db834c336a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 0.58
  69.0699 C5H9+ 1 69.0699 -0.39
  71.0603 C3H7N2+ 1 71.0604 -0.63
  83.0604 C4H7N2+ 1 83.0604 0.18
  84.0682 C4H8N2+ 1 84.0682 -0.35
  105.0699 C8H9+ 1 105.0699 0.03
  119.0855 C9H11+ 1 119.0855 -0.31
  121.1012 C9H13+ 1 121.1012 0.03
  133.1013 C10H13+ 1 133.1012 0.62
  135.1168 C10H15+ 1 135.1168 -0.05
  143.0855 C11H11+ 1 143.0855 0.09
  145.1011 C11H13+ 1 145.1012 -0.32
  146.0965 C10H12N+ 1 146.0964 0.17
  146.109 C11H14+ 1 146.109 -0.22
  147.1167 C11H15+ 1 147.1168 -0.73
  160.1247 C12H16+ 1 160.1247 0.43
  161.1324 C12H17+ 1 161.1325 -0.35
  173.1074 C11H13N2+ 1 173.1073 0.2
  175.1481 C13H19+ 1 175.1481 -0.21
  188.1308 C12H16N2+ 1 188.1308 0.05
  189.1386 C12H17N2+ 1 189.1386 -0.08
  202.1464 C13H18N2+ 1 202.1464 -0.49
  215.1541 C14H19N2+ 1 215.1543 -0.77
  229.17 C15H21N2+ 1 229.1699 0.2
  230.1779 C15H22N2+ 1 230.1778 0.43
  245.2012 C16H25N2+ 1 245.2012 0.06
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  57.0699 26626485.6 22
  69.0699 2588441.9 2
  71.0603 2148888 1
  83.0604 2303933.3 1
  84.0682 11781932.6 9
  105.0699 6973000.4 5
  119.0855 17277426.7 14
  121.1012 3600288 2
  133.1013 17490025.8 14
  135.1168 2664623.7 2
  143.0855 1823826.6 1
  145.1011 3700122.2 3
  146.0965 5504898.6 4
  146.109 1834814.2 1
  147.1167 7980250.2 6
  160.1247 10644523.9 8
  161.1324 75963523.9 63
  173.1074 2776168.6 2
  175.1481 98918023.3 82
  188.1308 7117968 5
  189.1386 336947355.3 280
  202.1464 2718487.9 2
  215.1541 7948957.3 6
  229.17 49952450.8 41
  230.1779 79038410.1 65
  245.2012 1200119867.7 999
//