MassBank Record: MSBNK-BAFG-CSL23111015212
ACCESSION: MSBNK-BAFG-CSL23111015212
RECORD_TITLE: Chlorotoluron; LC-ESI-QTOF; MS2; 70 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Chlorotoluron
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C10H13ClN2O
CH$EXACT_MASS: 212.0716
CH$SMILES: CC1=C(C=C(C=C1)NC(=O)N(C)C)Cl
CH$IUPAC: InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)
CH$LINK: CAS
15545-48-9
CH$LINK: INCHIKEY
JXCGFZXSOMJFOA-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.778 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 213.0789
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-00di-9000000000-450de776e8ae9f2dc4bd
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
30.0342 0.8 37
42.0344 1.4 65
44.0501 1.4 65
46.0655 4.5 210
50.0152 0.8 37
51.0235 2.9 135
56.0134 5 233
62.0154 0.5 23
63.0229 2.1 98
72.0448 21.4 999
72.9846 1.3 60
77.0388 4.7 219
78.0348 0.5 23
78.0462 1 46
89.0382 3.2 149
90.047 0.8 37
98.9992 2 93
104.049 1.5 70
//