ACCESSION: MSBNK-Athens_Univ-AU241203
RECORD_TITLE: Diuron; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 8.563 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$FOCUSED_ION: BASE_PEAK 233.0232
MS$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: splash10-0bt9-0900000000-a4c0c2ad170e0b28db75
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
123.9939 C9O+ 2 123.9944 -4.07
125.0006 C6H4ClN+ 2 125.0027 -16.25
126.9989 C6H4[37]ClN+ 1 127.0003 -10.55
132.9594 C5H3Cl2+ 1 132.9606 -9.49
134.956 C5H3Cl[37]Cl+ 1 134.9582 -16.56
149.0153 C9H6Cl+ 1 149.0153 0.22
151.0315 C9H8Cl+ 1 151.0309 3.64
152.9962 C7H4ClNO+ 2 152.9976 -9.42
154.9926 C7H4[37]ClNO+ 1 154.9952 -16.42
159.9702 C6H4Cl2N+ 2 159.9715 -8.4
160.9735 C5[13]CH4Cl2N+ 1 160.9754 -12.04
161.967 C6H4Cl[37]ClN+ 1 161.9691 -13.04
162.9708 C6H5Cl2O+ 2 162.9712 -2.58
172.965 C9ClNO+ 2 172.9663 -7.32
174.9622 C9[37]ClNO+ 1 174.9639 -9.74
179.994 C6H8Cl2NO+ 1 179.9977 -20.78
187.9649 C7H4Cl2NO+ 1 187.9664 -7.96
189.9614 C7H4Cl[37]ClNO+ 1 189.964 -13.89
233.0238 C9H11Cl2N2O+ 1 233.0243 -2.1
235.0184 C9H11Cl[37]ClN2O+ 1 235.0219 -14.66
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
123.9939 1468 32
125.0006 2852 63
126.9989 732 16
132.9594 5756 127
134.956 2940 65
149.0153 1320 29
151.0315 720 15
152.9962 3924 87
154.9926 1144 25
159.9702 44980 999
160.9735 3152 70
161.967 28588 634
162.9708 1464 32
172.965 1760 39
174.9622 888 19
179.994 372 8
187.9649 6320 140
189.9614 4676 103
233.0238 1488 33
235.0184 964 21
//
