MassBank Record: MSBNK-BAFG-CSL23111015209
ACCESSION: MSBNK-BAFG-CSL23111015209
RECORD_TITLE: Chlorotoluron; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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-9000000000-68fd7538db03f941542f
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
30.0341 0.7 75
39.0236 0.5 53
42.0345 1.1 118
44.0507 0.7 75
46.0654 2 214
48.9846 0.4 42
49.0074 0.4 42
50.0155 1.1 118
51.023 3.4 365
56.0134 3.5 375
62.015 0.8 85
63.0232 2.8 300
72.0447 9.3 999
72.9835 1.9 204
77.0388 3.1 333
78.0471 0.8 85
89.0379 2.8 300
99 1.1 118
104.0487 0.7 75
//