MassBank Record: MSBNK-BAFG-CSL2311094418
ACCESSION: MSBNK-BAFG-CSL2311094418
RECORD_TITLE: Aclonifen; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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: splash10-001j-1940000000-553585d27cc6eb851931
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
51.0285 1.1 24
52.025 0.6 13
65.0434 1 22
77.0413 13.6 300
80.0156 9 198
88.0319 0.6 13
102.0428 0.5 11
112.0316 0.6 13
113.0405 0.6 13
114.0473 0.6 13
115.0536 0.7 15
125.0031 0.5 11
126.0492 0.5 11
127.054 7.9 174
128.0586 4.2 92
129.0572 0.6 13
131.0455 0.5 11
138.0329 4.9 108
139.0417 5.1 112
140.0493 1.6 35
140.9974 0.6 13
153.0552 1.7 37
154.0648 6.1 134
155.0489 8.3 183
156.0557 0.9 19
156.0776 1.1 24
162.0237 0.6 13
163.0312 1.7 37
165.0437 7.7 170
166.0515 3.5 77
167.0359 2.1 46
173.0148 0.5 11
174.0111 2.9 64
181.0514 1.1 24
182.0599 45.2 999
183.0672 8.7 192
190.0177 0.5 11
190.0409 1 22
193.0397 6.3 139
194.0459 12.9 285
201.0212 1.1 24
202.0039 0.8 17
203.0161 1.1 24
217.0291 9.3 205
218.0354 17.4 384
229.0145 0.9 19
247.0269 1.8 39
248.0346 42.7 943
265.0375 2.3 50
//