ACCESSION: MSBNK-Athens_Univ-AU241204
RECORD_TITLE: Diuron; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2019.05.31
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 2412
CH$NAME: Diuron
CH$NAME: 3-(3,4-dichlorophenyl)-1,1-dimethylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H10Cl2N2O
CH$EXACT_MASS: 232.0170183
CH$SMILES: CN(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1
CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
CH$LINK: CAS
330-54-1
CH$LINK: CHEBI
116509
CH$LINK: KEGG
C18428
CH$LINK: PUBCHEM
CID:3120
CH$LINK: INCHIKEY
XMTQQYYKAHVGBJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3008
CH$LINK: COMPTOX
DTXSID0020446
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 8.587 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$FOCUSED_ION: BASE_PEAK 233.0239
MS$FOCUSED_ION: PRECURSOR_M/Z 233.0243
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: splash10-0bu0-0900000000-90aaaa79dd0a6b5d1890
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
123.9943 C6H3ClN+ 2 123.9949 -4.29
125.0019 C6H4ClN+ 2 125.0027 -6.54
125.9903 C6H3[37]ClN+ 1 125.9925 -17
126.999 C6H4[37]ClN+ 1 127.0003 -9.87
128.0009 C7N2O+ 3 128.0005 2.77
132.9596 C5H3Cl2+ 1 132.9606 -7.9
133.9636 C4[13]CH3Cl2+ 1 133.9645 -6.97
134.9565 C5H3Cl[37]Cl+ 1 134.9582 -13.15
135.9607 C3H2Cl2N2+ 1 135.959 12.54
144.9589 C6H3Cl2+ 1 144.9606 -12.03
146.9562 C6H3Cl[37]Cl+ 1 146.9582 -13.86
149.0143 C9H6Cl+ 1 149.0153 -6.3
151.0305 C9H8Cl+ 1 151.0309 -2.38
152.996 C7H4ClNO+ 2 152.9976 -10.55
154.9939 C7H4[37]ClNO+ 1 154.9952 -8.38
159.9702 C6H4Cl2N+ 2 159.9715 -8.31
160.9733 C5[13]CH4Cl2N+ 1 160.9754 -13.15
161.9675 C6H4Cl[37]ClN+ 1 161.9691 -10.2
162.9703 C6H5Cl2O+ 2 162.9712 -5.41
172.9654 C6H3Cl2N2+ 2 172.9668 -7.7
174.9624 C6H3Cl[37]ClN2+ 1 174.9644 -11.36
187.9651 C7H4Cl2NO+ 1 187.9664 -6.94
189.9605 C7H4Cl[37]ClNO+ 1 189.964 -18.76
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
123.9943 2340 74
125.0019 8100 258
125.9903 696 22
126.999 2436 77
128.0009 364 11
132.9596 16980 541
133.9636 864 27
134.9565 10840 345
135.9607 380 12
144.9589 1000 31
146.9562 576 18
149.0143 492 15
151.0305 392 12
152.996 3904 124
154.9939 888 28
159.9702 31336 999
160.9733 2032 64
161.9675 17976 573
162.9703 1340 42
172.9654 3664 116
174.9624 2280 72
187.9651 848 27
189.9605 516 16
//
