ACCESSION: MSBNK-Eawag-EA016013
RECORD_TITLE: Linuron; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 160
CH$NAME: Linuron
CH$NAME: 3-(3,4-dichlorophenyl)-1-methoxy-1-methyl-urea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H10Cl2N2O2
CH$EXACT_MASS: 248.0114
CH$SMILES: c1(cc(c(Cl)cc1)Cl)NC(N(OC)C)=O
CH$IUPAC: InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
CH$LINK: CAS
330-55-2
CH$LINK: KEGG
C11007
CH$LINK: PUBCHEM
CID:9502
CH$LINK: INCHIKEY
XKJMBINCVNINCA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
9130
CH$LINK: COMPTOX
DTXSID2024163
AC$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 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 249.0194
MS$FOCUSED_ION: PRECURSOR_M/Z 249.0192
MS$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$SPLASH: splash10-01q9-0900000000-43fcbbf638469a73ddac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
60.0443 C2H6NO+ 1 60.0444 -1.17
63.0228 C5H3+ 1 63.0229 -1.69
72.9839 C3H2Cl+ 1 72.984 -0.47
82.9449 CHCl2+ 1 82.945 -0.99
90.0338 C6H4N+ 1 90.0338 -0.51
98.9995 C5H4Cl+ 1 98.9996 -0.55
106.9449 C3HCl2+ 1 106.945 -0.95
118.0525 C7H6N2+ 1 118.0525 -0.67
123.9948 C9O+ 2 123.9944 3.42
125.0026 C6H4ClN+ 2 125.0027 -0.39
126.0104 C6H5ClN+ 2 126.0105 -0.82
127.0182 C6H6ClN+ 2 127.0183 -0.62
132.9606 C5H3Cl2+ 1 132.9606 -0.31
133.9683 C5H4Cl2+ 1 133.9685 -0.95
142.0054 C6H5ClNO+ 3 142.0054 -0.27
153.0213 C7H6ClN2+ 1 153.0214 -0.67
159.9715 C6H4Cl2N+ 2 159.9715 -0.51
160.9793 C6H5Cl2N+ 2 160.9794 -0.41
163.0055 C8H4ClN2+ 1 163.0058 -1.42
165.0213 C8H6ClN2+ 1 165.0214 -0.56
167.0005 C7H4ClN2O+ 1 167.0007 -1.06
173.987 C7H6Cl2N+ 1 173.9872 -1.33
181.0162 C8H6ClN2O+ 1 181.0163 -0.76
182.0239 C8H7ClN2O+ 1 182.0241 -1.44
201.9696 C7H4Cl2N2O+ 1 201.9695 0.3
216.9925 C8H7Cl2N2O+ 1 216.993 -2.1
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
60.0443 3057.9 11
63.0228 1992.5 7
72.9839 6508.4 24
82.9449 3295.5 12
90.0338 8550.5 32
98.9995 5986.8 22
106.9449 2533.4 9
118.0525 1842.6 6
123.9948 17206.6 64
125.0026 127694.6 479
126.0104 11340.7 42
127.0182 2181.8 8
132.9606 266123.6 999
133.9683 10976.8 41
142.0054 2825.3 10
153.0213 88603.2 332
159.9715 53149.9 199
160.9793 148384 557
163.0055 2722.8 10
165.0213 4510.1 16
167.0005 3551.9 13
173.987 3056.2 11
181.0162 21413.2 80
182.0239 12492.5 46
201.9696 1400 5
216.9925 6231.3 23
//
