ACCESSION: MSBNK-Eawag-EA016007
RECORD_TITLE: Linuron; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [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$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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$SPLASH: splash10-01si-0900000000-2390756d0523fb9e0f56
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
60.0444 C2H6NO+ 1 60.0444 0.5
63.023 C5H3+ 1 63.0229 0.53
72.9838 C3H2Cl+ 1 72.984 -1.84
82.9449 CHCl2+ 1 82.945 -0.62
90.0338 C6H4N+ 1 90.0338 0.16
98.9996 C5H4Cl+ 1 98.9996 -0.04
106.9448 C3HCl2+ 1 106.945 -1.61
118.053 C7H6N2+ 1 118.0525 4.15
119.0606 C7H7N2+ 1 119.0604 2.14
123.9947 C9O+ 2 123.9944 2.37
125.0026 C6H4ClN+ 2 125.0027 -0.55
126.0103 C6H5ClN+ 2 126.0105 -1.61
132.9606 C5H3Cl2+ 1 132.9606 -0.16
133.9683 C5H4Cl2+ 1 133.9685 -1.32
142.0061 C6H5ClNO+ 2 142.0054 4.66
153.0213 C7H6ClN2+ 1 153.0214 -0.41
159.9715 C6H4Cl2N+ 2 159.9715 -0.07
160.9793 C6H5Cl2N+ 2 160.9794 -0.6
163.0053 C8H4ClN2+ 1 163.0058 -2.84
165.0218 C8H6ClN2+ 1 165.0214 2.65
167 C7H4ClN2O+ 1 167.0007 -3.75
173.9872 C7H6Cl2N+ 1 173.9872 -0.12
181.0163 C8H6ClN2O+ 1 181.0163 -0.15
182.0243 C8H7ClN2O+ 1 182.0241 0.65
201.9687 C7H4Cl2N2O+ 1 201.9695 -4.01
216.9921 C8H7Cl2N2O+ 1 216.993 -4.17
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
60.0444 6425.6 16
63.023 2739.7 6
72.9838 12170 31
82.9449 4868.4 12
90.0338 17445.6 44
98.9996 12146.3 31
106.9448 3096.3 7
118.053 3859.9 9
119.0606 3042 7
123.9947 27385.3 69
125.0026 197082.6 503
126.0103 23228.4 59
132.9606 391160.1 999
133.9683 13310.5 33
142.0061 5485.5 14
153.0213 132788.7 339
159.9715 89575.2 228
160.9793 210651.8 537
163.0053 6549.6 16
165.0218 6803 17
167 3410.9 8
173.9872 5647.4 14
181.0163 36975.2 94
182.0243 22577.8 57
201.9687 3629.4 9
216.9921 8360.8 21
//
