MassBank Record: MSBNK-BAFG-CSL2311109304
ACCESSION: MSBNK-BAFG-CSL2311109304
RECORD_TITLE: Mefenpyr-diethyl; LC-ESI-QTOF; MS2; 150 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$NAME: Mefenpyr-diethyl
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C16H18Cl2N2O4
CH$EXACT_MASS: 372.0644
CH$SMILES: CCOC(=O)C1=NN(C(C1)(C)C(=O)OCC)C2=C(C=C(C=C2)Cl)Cl
CH$IUPAC: InChI=1S/C16H18Cl2N2O4/c1-4-23-14(21)12-9-16(3,15(22)24-5-2)20(19-12)13-7-6-10(17)8-11(13)18/h6-8H,4-5,9H2,1-3H3
CH$LINK: CAS
135590-91-9
CH$LINK: INCHIKEY
OPGCOAPTHCZZIW-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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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 14.581 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 373.0716
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-9200000000-6e23921f490af36a94bc
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
48.9939 0.9 11
71.9838 1.5 18
72.9897 21.3 265
73.0119 8 99
74.0214 80.2 999
75.0287 12.4 154
76.031 1 12
77.0432 1.2 14
82.9493 20.4 254
83.9807 3.1 38
84.9885 1.8 22
87.0249 0.9 11
88.0239 1.5 18
89.0415 1.9 23
90.0383 1.7 21
96.9864 3.4 42
98.0175 1.4 17
99.0183 2.7 33
100.0203 3 37
101.0401 1.7 21
102.0486 1.2 14
106.9463 5 62
108.9859 17.4 216
109.9932 1.2 14
114.0365 1.4 17
125.0049 1 12
126.034 1.1 13
127.0438 1.6 19
128.0482 1.1 13
132.9614 6 74
//