ACCESSION: MSBNK-Athens_Univ-AU231403
RECORD_TITLE: Chlorotoluron; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$FOCUSED_ION: BASE_PEAK 213.079
MS$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$SPLASH: splash10-0006-0900000000-34a5bd8de95d3878caa7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  113.0156 C6H6Cl+ 2 113.0153 3.14
  125.0146 C7H6Cl+ 2 125.0153 -5.56
  126.0182 C6[13]CH6Cl+ 1 126.0192 -7.26
  127.011 C7H6[37]Cl+ 1 127.0129 -14.82
  132.0434 C8H6NO+ 2 132.0444 -7.49
  133.051 C8H7NO+ 2 133.0522 -9.2
  140.0252 C7H7ClN+ 2 140.0262 -6.57
  141.0283 C6[13]CH7ClN+ 1 141.0301 -12.45
  142.0218 C7H7[37]ClN+ 1 142.0238 -13.43
  143.025 C7H8ClO+ 2 143.0258 -5.68
  152.9978 C7H4ClNO+ 1 152.9976 1.09
  153.0205 C10H3NO+ 2 153.0209 -2.48
  168.0203 C8H7ClNO+ 1 168.0211 -4.71
  169.0228 C7[13]CH7ClNO+ 1 169.025 -12.8
  170.0167 C8H7[37]ClNO+ 1 170.0187 -11.27
  213.0781 C10H14ClN2O+ 1 213.0789 -3.85
  215.077 C10H14[37]ClN2O+ 1 215.0765 2.26
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  113.0156 868 10
  125.0146 10376 131
  126.0182 920 11
  127.011 3136 39
  132.0434 2164 27
  133.051 4452 56
  140.0252 78956 999
  141.0283 6880 87
  142.0218 21076 266
  143.025 1852 23
  152.9978 516 6
  153.0205 1916 24
  168.0203 12688 160
  169.0228 1524 19
  170.0167 4216 53
  213.0781 1940 24
  215.077 776 9
//