ACCESSION: MSBNK-Athens_Univ-AU232303
RECORD_TITLE: Linuron; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.05.29
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 2323
CH$NAME: Linuron
CH$NAME: 3-(3,4-dichlorophenyl)-1-methoxy-1-methylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H10Cl2N2O2
CH$EXACT_MASS: 248.0119329
CH$SMILES: CON(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1
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$LINK: CHEBI
6482
CH$LINK: KEGG
C11007
CH$LINK: PUBCHEM
CID:9502
CH$LINK: INCHIKEY
XKJMBINCVNINCA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
9130
CH$LINK: COMPTOX
DTXSID2024163
AC$INSTRUMENT: Bruker maXis Impact
AC$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 9.329 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$FOCUSED_ION: BASE_PEAK 249.0186
MS$FOCUSED_ION: PRECURSOR_M/Z 249.0192
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: splash10-08gi-0900000000-0d57ecbf76fbeff8f82d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
123.9937 C6H3ClN+ 3 123.9949 -8.96
125.0015 C6H4ClN+ 3 125.0027 -9.39
125.9906 C6H3[37]ClN+ 1 125.9925 -14.74
126.0062 C5[13]CH4ClN+ 1 126.0066 -3.15
126.9986 C6H4[37]ClN+ 1 127.0003 -13.41
127.0165 Cl2H11NO2+ 3 127.0161 3.07
132.9594 C5H3Cl2+ 2 132.9606 -8.9
133.9627 C4[13]CH3Cl2+ 1 133.9645 -13.34
134.9565 C5H3Cl[37]Cl+ 1 134.9582 -13.05
135.9614 C3H2Cl2N2+ 1 135.959 18.33
140.0244 C7H7ClN+ 1 140.0262 -12.63
142.0041 C9H2O2+ 3 142.0049 -5.62
147.054 C8H7N2O+ 1 147.0553 -8.88
153.0202 C7H6ClN2+ 3 153.0214 -7.95
154.0253 C6[13]CH6ClN2+ 1 154.0253 -0.01
155.0169 C7H6[37]ClN2+ 1 155.019 -13.57
159.9703 C6H4Cl2N+ 2 159.9715 -7.49
160.9779 C6H5Cl2N+ 2 160.9794 -9.28
161.9672 C6H4Cl[37]ClN+ 1 161.9691 -11.66
162.9749 C6H5Cl[37]ClN+ 1 162.977 -12.61
163.9785 C6H6Cl2O+ 2 163.979 -3.47
165.0196 C8H6ClN2+ 3 165.0214 -10.86
166.9991 C7H4ClN2O+ 2 167.0007 -9.22
167.0175 C8H6[37]ClN2+ 1 167.019 -8.71
173.9851 C7H6Cl2N+ 1 173.9872 -11.73
174.9928 C7H7Cl2N+ 1 174.995 -12.41
181.015 C8H6ClN2O+ 2 181.0163 -7.11
182.023 C8H7ClN2O+ 1 182.0241 -6.5
183.0128 C8H6[37]ClN2O+ 1 183.0139 -6.22
183.0253 C7[13]CH7ClN2O+ 1 183.028 -15.05
184.0199 C8H7[37]ClN2O+ 1 184.0217 -9.75
185.0223 C8H8ClNO2+ 2 185.0238 -8.24
216.9921 C8H7Cl2N2O+ 1 216.993 -4.28
217.9956 C7[13]CH7Cl2N2O+ 1 217.9969 -5.78
218.9891 C8H7Cl[37]ClN2O+ 1 218.9906 -6.63
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
123.9937 15848 45
125.0015 74760 212
125.9906 4008 11
126.0062 5884 16
126.9986 16496 46
127.0165 2668 7
132.9594 164564 468
133.9627 8612 24
134.9565 98836 281
135.9614 3272 9
140.0244 2076 5
142.0041 2148 6
147.054 2704 7
153.0202 76204 216
154.0253 8416 23
155.0169 18268 51
159.9703 351004 999
160.9779 214312 609
161.9672 208144 592
162.9749 122816 349
163.9785 4932 14
165.0196 8564 24
166.9991 3604 10
167.0175 2444 6
173.9851 2408 6
174.9928 2764 7
181.015 52948 150
182.023 212136 603
183.0128 12992 36
183.0253 18232 51
184.0199 49772 141
185.0223 2944 8
216.9921 27124 77
217.9956 3160 8
218.9891 16876 48
//
