ACCESSION: EA027312
RECORD_TITLE: Chlorotoluron; LC-ESI-ITFT; MS2; 75%; R=15000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 273
CH$NAME: Chlorotoluron
CH$NAME: Chlortoluron
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 10774635
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  56.0131 1 C2H2NO+ 56.0131 0.36
  72.0445 1 C3H6NO+ 72.0444 1.25
  77.0386 1 C6H5+ 77.0386 0.3
  104.0494 1 C7H6N+ 104.0495 -0.44
  113.0155 1 C6H6Cl+ 113.0153 1.73
  125.0153 1 C7H6Cl+ 125.0153 0.37
  133.052 1 C8H7NO+ 133.0522 -1.99
  140.0262 1 C7H7ClN+ 140.0262 0.62
  153.0215 1 C10H3NO+ 153.0209 3.82
  168.0211 1 C8H7ClNO+ 168.0211 0.19
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  56.0131 7931.9 2
  72.0445 3387879 999
  77.0386 10041.1 2
  104.0494 27198.1 8
  113.0155 35215.5 10
  125.0153 51843.4 15
  133.052 6880.5 2
  140.0262 415284 122
  153.0215 36778.2 10
  168.0211 32941.5 9
