ACCESSION: MSBNK-Athens_Univ-AU231405
RECORD_TITLE: Chlorotoluron; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 8.019 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$FOCUSED_ION: BASE_PEAK 213.0787
MS$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$SPLASH: splash10-002f-0900000000-a03b3d24881e9a97a415
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  113.0134 C7HN2+ 2 113.0134 -0.62
  120.0791 C8H10N+ 1 120.0808 -13.79
  125.0022 C9HO+ 2 125.0022 0.09
  125.0141 C7H6Cl+ 2 125.0153 -9.08
  126.0177 C6[13]CH6Cl+ 1 126.0192 -11.46
  127.011 C7H6[37]Cl+ 1 127.0129 -14.57
  132.0429 C8H6NO+ 2 132.0444 -11.54
  133.0502 C8H7NO+ 2 133.0522 -14.9
  140.0245 C7H7ClN+ 2 140.0262 -11.58
  141.0288 C6[13]CH7ClN+ 1 141.0301 -9.15
  142.0216 C7H7[37]ClN+ 1 142.0238 -15.38
  145.0749 C9H9N2+ 2 145.076 -7.74
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  113.0134 496 78
  120.0791 700 110
  125.0022 332 52
  125.0141 6032 948
  126.0177 400 62
  127.011 2124 334
  132.0429 1856 291
  133.0502 472 74
  140.0245 6352 999
  141.0288 308 48
  142.0216 1940 305
  145.0749 304 47
//