ACCESSION: MSBNK-Athens_Univ-AU241706
RECORD_TITLE: Triclocarban; LC-ESI-QTOF; MS2; CE: Ramp 20-30 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 2417
CH$NAME: Triclocarban
CH$NAME: 1-(4-chlorophenyl)-3-(3,4-dichlorophenyl)urea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H9Cl3N2O
CH$EXACT_MASS: 313.9780459
CH$SMILES: ClC1=CC=C(NC(=O)NC2=CC(Cl)=C(Cl)C=C2)C=C1
CH$IUPAC: InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)
CH$LINK: CAS
101-20-2
CH$LINK: CHEBI
48347
CH$LINK: KEGG
D06223
CH$LINK: PUBCHEM
CID:7547
CH$LINK: INCHIKEY
ICUTUKXCWQYESQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
7266
CH$LINK: COMPTOX
DTXSID4026214
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20-30 eV
AC$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 11.908 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$FOCUSED_ION: BASE_PEAK 102.1285
MS$FOCUSED_ION: PRECURSOR_M/Z 314.9853
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: splash10-01t9-0901000000-aa8b5c2c1fe5e2f1a438
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
93.0573 C6H7N+ 1 93.0573 -0.28
126.01 C9H2O+ 2 126.01 -0.33
127.0177 C6H6ClN+ 2 127.0183 -5.34
128.0256 C6H7ClN+ 2 128.0262 -4.45
129.015 C6H6[37]ClN+ 1 129.0159 -7.2
129.0289 C5[13]CH7ClN+ 1 129.0301 -9.03
130.0224 C6H7[37]ClN+ 1 130.0238 -10.43
154.0047 C7H5ClNO+ 2 154.0054 -4.8
159.97 C9HClO+ 2 159.971 -6.71
161.9677 C9H[37]ClO+ 1 161.9686 -5.7
161.9863 C9H3ClO+ 2 161.9867 -2.17
162.989 C8[13]CH3ClO+ 1 162.9906 -9.57
163.9836 C9H3[37]ClO+ 1 163.9843 -4.1
164.9859 C7H2ClN2O+ 3 164.985 5.38
172.0158 C4H10Cl2N2O+ 2 172.0165 -3.8
187.9655 C7H4Cl2NO+ 2 187.9664 -5.19
314.9853 C13H10Cl3N2O+ 1 314.9853 -0.11
315.9897 C12[13]CH10Cl3N2O+ 1 315.9892 1.47
316.9821 C13H10Cl2[37]ClN2O+ 1 316.9829 -2.45
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
93.0573 368 21
126.01 2716 160
127.0177 16936 999
128.0256 16604 979
129.015 2764 163
129.0289 792 46
130.0224 3420 201
154.0047 1452 85
159.97 2032 119
161.9677 980 57
161.9863 15928 939
162.989 1288 75
163.9836 6292 371
164.9859 424 25
172.0158 972 57
187.9655 1072 63
314.9853 6172 364
315.9897 908 53
316.9821 4568 269
//
