ACCESSION: MSBNK-Athens_Univ-AU231406
RECORD_TITLE: Chlorotoluron; LC-ESI-QTOF; MS2; CE: Ramp 18.5-27.7 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2314

CH$NAME: Chlorotoluron
CH$NAME: 3-(3-chloro-4-methylphenyl)-1,1-dimethylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₃ClN₂O
CH$EXACT_MASS: 212.0716407
CH$SMILES: CN(C)C(=O)NC1=CC(Cl)=C(C)C=C1
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$LINK: CHEBI 81981
CH$LINK: KEGG C18817
CH$LINK: PUBCHEM CID:27375
CH$LINK: INCHIKEY JXCGFZXSOMJFOA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 25472
CH$LINK: COMPTOX DTXSID8052853

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 18.5-27.7 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.014 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 213.0795
MS$FOCUSED_ION: PRECURSOR_M/Z 213.0789
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-00di-9120000000-519419e2c9437cc22957
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  46.0652 C2H8N+ 1 46.0651 1.55
  56.0126 C2H2NO+ 1 56.0131 -7.97
  72.0446 C3H6NO+ 2 72.0444 2.28
  73.0474 C2[13]CH6NO+ 1 73.0483 -12.7
  140.0264 C7H7ClN+ 2 140.0262 1.66
  141.0293 C6[13]CH7ClN+ 1 141.0301 -5.1
  142.0232 C7H7[37]ClN+ 1 142.0238 -3.94
  168.0211 C8H7ClNO+ 1 168.0211 0.43
  170.0176 C8H7[37]ClNO+ 1 170.0187 -6.29
  213.0792 C10H14ClN2O+ 1 213.0789 1.44
  214.0822 C9[13]CH14ClN2O+ 1 214.0828 -2.82
  215.076 C10H14[37]ClN2O+ 1 215.0765 -2.28
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  46.0652 83660 81
  56.0126 5300 5
  72.0446 1028808 999
  73.0474 35044 34
  140.0264 66888 64
  141.0293 6020 5
  142.0232 16604 16
  168.0211 40268 39
  170.0176 7932 7
  213.0792 180740 175
  214.0822 21444 20
  215.076 56432 54
//