ACCESSION: MSBNK-Eawag-EA027313
RECORD_TITLE: Chlortoluron; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 273

CH$NAME: Chlortoluron
CH$NAME: Chlorotoluron
CH$NAME: 3-(3-chloranyl-4-methyl-phenyl)-1,1-dimethyl-urea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₃ClN₂O
CH$EXACT_MASS: 212.0711
CH$SMILES: c1(c(ccc(c1)NC(N(C)C)=O)C)Cl
CH$IUPAC: InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)
CH$LINK: CAS 15545-48-9
CH$LINK: PUBCHEM CID:27375
CH$LINK: INCHIKEY JXCGFZXSOMJFOA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 25472
CH$LINK: COMPTOX DTXSID8052853

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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 8.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 213.0793
MS$FOCUSED_ION: PRECURSOR_M/Z 213.0789
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 1.3.1

PK$SPLASH: splash10-00di-9100000000-99e752a034b2d520c23f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0131 C2H2NO+ 1 56.0131 -0.18
  72.0444 C3H6NO+ 1 72.0444 0.41
  77.0386 C6H5+ 1 77.0386 -0.09
  89.0386 C7H5+ 1 89.0386 0.15
  104.0495 C7H6N+ 1 104.0495 -0.05
  105.0447 C6H5N2+ 1 105.0447 -0.14
  105.0574 C7H7N+ 1 105.0573 0.85
  113.0152 C6H6Cl+ 1 113.0153 -0.04
  125.0152 C7H6Cl+ 1 125.0153 -0.11
  133.0522 C8H7NO+ 2 133.0522 -0.42
  140.0262 C7H7ClN+ 2 140.0262 -0.02
  153.0214 C10H3NO+ 2 153.0209 3.3
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  56.0131 6883.9 2
  72.0444 2875728.2 999
  77.0386 38835.1 13
  89.0386 14640.7 5
  104.0495 72671.8 25
  105.0447 10337 3
  105.0574 9383.9 3
  113.0152 52837.5 18
  125.0152 91351.8 31
  133.0522 13400 4
  140.0262 217646.5 75
  153.0214 12770.5 4
//