ACCESSION: MSBNK-Athens_Univ-AU261203
RECORD_TITLE: Chloroxuron; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.05.30
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 2612
CH$NAME: Chloroxuron
CH$NAME: 3-[4-(4-chlorophenoxy)phenyl]-1,1-dimethylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H15ClN2O2
CH$EXACT_MASS: 290.0822054
CH$SMILES: CN(C)C(=O)NC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1
CH$IUPAC: InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19)
CH$LINK: CAS
1982-47-4
CH$LINK: PUBCHEM
CID:16115
CH$LINK: INCHIKEY
IVUXTESCPZUGJC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
15299
CH$LINK: COMPTOX
DTXSID7040287
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 10.014 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$FOCUSED_ION: BASE_PEAK 291.0898
MS$FOCUSED_ION: PRECURSOR_M/Z 291.0895
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: splash10-014i-0590000000-607e37b06617f0f81c9f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
118.0643 C8H8N+ 2 118.0651 -7.19
119.0689 C7[13]CH8N+ 1 119.069 -1.22
120.0797 C2H15ClNO2+ 2 120.0786 9
126.9936 C6H4ClO+ 1 126.9945 -7.02
127.053 C4H12ClO2+ 3 127.052 7.76
128.0608 C4H13ClO2+ 3 128.0599 7.3
128.9909 C6H4[37]ClO+ 1 128.9921 -9.5
134.0225 C7H4NO2+ 2 134.0237 -8.87
145.063 C10H9O+ 2 145.0648 -12.23
146.059 C9H8NO+ 2 146.06 -7.39
147.0668 C9H9NO+ 2 147.0679 -7.32
148.0695 C8[13]CH9NO+ 1 148.0718 -15.33
149.0142 C10HN2+ 3 149.0134 5.5
149.0695 C8H9N2O+ 2 149.0709 -9.6
154.0642 C11H8N+ 2 154.0651 -5.96
155.0598 C10H7N2+ 3 155.0604 -3.42
155.0713 C5H14ClNO2+ 2 155.0708 3.8
163.0297 C10H8Cl+ 3 163.0309 -7.44
163.0855 C9H11N2O+ 2 163.0866 -6.82
164.033 C9[13]CH8Cl+ 1 164.0348 -10.78
164.0928 C9H12N2O+ 1 164.0944 -9.57
165.0266 C10H8[37]Cl+ 1 165.0285 -11.23
165.0957 C8[13]CH12N2O+ 1 165.0983 -15.64
168.0547 C12H8O+ 2 168.057 -13.46
182.0581 C12H8NO+ 2 182.06 -10.46
183.0671 C12H9NO+ 2 183.0679 -4.27
190.0399 C11H9ClN+ 2 190.0418 -9.95
191.0274 C11H8ClO+ 2 191.0258 8.51
192.0364 C11H9[37]ClN+ 1 192.0394 -15.66
211.0614 C13H9NO2+ 2 211.0628 -6.51
218.036 C12H9ClNO+ 2 218.0367 -3.52
219.0386 C11[13]CH9ClNO+ 1 219.0406 -9.15
220.0329 C12H9[37]ClNO+ 1 220.0343 -6.63
221.0367 C12H10ClO2+ 2 221.0364 1.26
246.0307 C13H9ClNO2+ 1 246.0316 -3.66
248.028 C13H9[37]ClNO2+ 1 248.0292 -4.92
291.0888 C15H16ClN2O2+ 1 291.0895 -2.46
292.092 C14[13]CH16ClN2O2+ 1 292.0934 -4.76
293.0871 C15H16[37]ClN2O2+ 1 293.0871 -0.01
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
118.0643 18236 145
119.0689 2608 20
120.0797 2532 20
126.9936 2792 22
127.053 724 5
128.0608 3908 31
128.9909 892 7
134.0225 652 5
145.063 1220 9
146.059 1376 10
147.0668 8108 64
148.0695 852 6
149.0142 736 5
149.0695 4008 31
154.0642 1244 9
155.0598 2220 17
155.0713 2132 16
163.0297 17072 135
163.0855 12004 95
164.033 1636 13
164.0928 23040 183
165.0266 4580 36
165.0957 2452 19
168.0547 940 7
182.0581 748 5
183.0671 2764 22
190.0399 5100 40
191.0274 916 7
192.0364 1388 11
211.0614 1948 15
218.036 125452 999
219.0386 17652 140
220.0329 31300 249
221.0367 2512 20
246.0307 3340 26
248.028 1096 8
291.0888 14148 112
292.092 2388 19
293.0871 4400 35
//
