MassBank Record: MSBNK-Eawag-EA027312
ACCESSION: MSBNK-Eawag-EA027312
RECORD_TITLE: Chlortoluron; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 273
CH$NAME: Chlortoluron
CH$NAME: Chlorotoluron
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
25472
CH$LINK: COMPTOX
DTXSID8052853
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
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$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-00di-9100000000-51e9177934968ced6563
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0131 C2H2NO+ 1 56.0131 0.36
72.0445 C3H6NO+ 1 72.0444 1.25
77.0386 C6H5+ 1 77.0386 0.3
104.0494 C7H6N+ 1 104.0495 -0.44
113.0155 C6H6Cl+ 1 113.0153 1.73
125.0153 C7H6Cl+ 1 125.0153 0.37
133.052 C8H7NO+ 1 133.0522 -1.99
140.0262 C7H7ClN+ 2 140.0262 0.62
153.0215 C10H3NO+ 2 153.0209 3.82
168.0211 C8H7ClNO+ 1 168.0211 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
//
system version 2.2.6-SNAPSHOT