MassBank Record: MSBNK-BAFG-CSL2311094409
ACCESSION: MSBNK-BAFG-CSL2311094409
RECORD_TITLE: Aclonifen; LC-ESI-QTOF; MS2; 100 V
DATE: 2023.11.09
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$NAME: Aclonifen
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C12H9ClN2O3
CH$EXACT_MASS: 264.0302
CH$SMILES: Nc1c(Cl)c(Oc2ccccc2)ccc1[N+]([O-])=O
CH$IUPAC: InChI=1S/C12H9ClN2O3/c13-11-10(18-8-4-2-1-3-5-8)7-6-9(12(11)14)15(16)17/h1-7H,14H2
CH$LINK: CAS
74070-46-5
CH$LINK: INCHIKEY
DDBMQDADIHOWIC-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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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 13.815 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 265.0374
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: splash10-004i-9700000000-c3adaa4440b6396fcfd0
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
52.0236 2.4 175
65.043 0.5 36
72.9885 0.9 65
74.0189 1.4 102
74.0309 0.4 29
75.0128 0.4 29
75.0254 3.1 226
76.0202 0.6 43
76.0327 0.6 43
76.0409 0.5 36
77.0414 13.7 999
78.0469 0.8 58
84.9867 0.7 51
85.009 0.5 36
85.9806 0.5 36
86.0161 1.6 116
87.0243 1 72
88.0182 0.4 29
88.0317 0.9 65
89.0394 0.9 65
98.0158 0.5 36
99.0218 0.5 36
101.0396 2.3 167
102.047 2.8 204
111.016 0.8 58
112.0188 0.5 36
112.9832 0.4 29
113.0383 1.1 80
115.0533 0.4 29
125.0368 0.4 29
126.0466 5.2 379
127.0533 6.3 459
128.0563 1.5 109
129.0423 0.5 36
137.0385 0.6 43
138.0335 1.2 87
152.05 0.4 29
153.0575 0.8 58
155.0472 0.5 36
//