ACCESSION: MSBNK-Athens_Univ-AU231404
RECORD_TITLE: Chlorotoluron; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 8.023 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$SPLASH: splash10-0006-0900000000-562ebdc0ac95125855bd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  113.0144 C6H6Cl+ 2 113.0153 -7.61
  115.0126 C6H6[37]Cl+ 1 115.0129 -2.33
  120.0791 C8H10N+ 1 120.0808 -13.65
  121.0857 C8H11N+ 1 121.0886 -23.69
  125.0144 C7H6Cl+ 2 125.0153 -7.22
  126.0171 C6[13]CH6Cl+ 1 126.0192 -16.45
  127.0114 C7H6[37]Cl+ 1 127.0129 -11.44
  128.0155 C5H5ClN2+ 2 128.0136 14.71
  132.0433 C8H6NO+ 2 132.0444 -8.13
  133.0503 C8H7NO+ 2 133.0522 -14.39
  134.0954 C9H12N+ 1 134.0964 -7.52
  140.0247 C7H7ClN+ 2 140.0262 -10.12
  141.0283 C6[13]CH7ClN+ 1 141.0301 -12.28
  142.0218 C7H7[37]ClN+ 1 142.0238 -13.73
  143.0252 C7H8ClO+ 2 143.0258 -4.61
  152.9945 C7H4ClNO+ 1 152.9976 -20.42
  153.0206 C10H3NO+ 2 153.0209 -1.9
  166.0062 C8H5ClNO+ 1 166.0054 4.7
  168.0201 C8H7ClNO+ 1 168.0211 -5.94
  170.0162 C8H7[37]ClNO+ 1 170.0187 -14.36
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  113.0144 1012 36
  115.0126 468 16
  120.0791 384 13
  121.0857 328 11
  125.0144 12408 445
  126.0171 988 35
  127.0114 4792 172
  128.0155 364 13
  132.0433 2048 73
  133.0503 2824 101
  134.0954 488 17
  140.0247 27816 999
  141.0283 2428 87
  142.0218 8828 317
  143.0252 820 29
  152.9945 664 23
  153.0206 1044 37
  166.0062 564 20
  168.0201 1072 38
  170.0162 476 17
//