MassBank Record: MSBNK-BAFG-CSL2311106733
ACCESSION: MSBNK-BAFG-CSL2311106733
RECORD_TITLE: Monomethyldiuron; 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$NAME: Monomethyldiuron
CH$COMPOUND_CLASS: Herbicide; Transformation_product
CH$FORMULA: C8H8Cl2N2O
CH$EXACT_MASS: 218.0014
CH$SMILES: CNC(=O)Nc1ccc(Cl)c(Cl)c1
CH$IUPAC: InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13)
CH$LINK: CAS
3567-62-2
CH$LINK: INCHIKEY
IDQHRQQSSQDLTR-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$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 9.821 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 219.0086
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: splash10-016u-9300000000-024407bcba80e123f006
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
52.0235 0.5 18
58.0331 2.3 86
58.0404 0.8 30
64.0358 1.9 71
65.0435 26.6 999
66.0361 0.8 30
72.9869 3.4 127
73.0058 0.5 18
74.0191 7.2 270
75.0258 0.9 33
82.9485 0.7 26
83.9798 0.5 18
90.035 0.8 30
91.043 3 112
92.0504 12 450
96.9868 0.5 18
99.0006 2.7 101
100.0077 8.2 307
108.9831 1.4 52
125.0018 0.6 22
126.0088 0.6 22
127.0178 16.5 619
132.9618 1.2 45
//