MassBank Record: MSBNK-BAFG-CSL2311095544
ACCESSION: MSBNK-BAFG-CSL2311095544
RECORD_TITLE: Haloxyfop-methyl; LC-ESI-QTOF; MS2; 70 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$NAME: Haloxyfop-methyl
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C16H13ClF3NO4
CH$EXACT_MASS: 375.0485
CH$SMILES: COC(=O)C(C)Oc1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1
CH$IUPAC: InChI=1S/C16H13ClF3NO4/c1-9(15(22)23-2)24-11-3-5-12(6-4-11)25-14-13(17)7-10(8-21-14)16(18,19)20/h3-9H,1-2H3
CH$LINK: CAS
69806-40-2
CH$LINK: INCHIKEY
MFSWTRQUCLNFOM-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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 14.891 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 376.0558
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: splash10-014u-6590000000-522cbf8a533302759bf3
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
65.0419 3.9 442
74.0159 0.5 56
75.0249 1.5 170
77.0406 0.4 45
91.0551 8.8 999
92.026 0.6 68
103.0542 0.6 68
139.0391 0.4 45
140.049 0.9 102
158.0403 0.6 68
159.0481 0.5 56
159.9757 0.8 90
168.0234 1 113
168.0439 1.9 215
175.0169 0.7 79
179.9816 2.1 238
182.026 0.7 79
187.0437 0.5 56
188.0334 0.9 102
189.0357 1.7 192
190.0447 0.6 68
197.9908 1 113
203.0134 1.1 124
208.0348 0.8 90
209.0424 4.4 499
216.0253 3.1 351
217.9946 0.5 56
218.0386 0.9 102
219.0051 0.7 79
224.0043 0.5 56
232.0137 0.9 102
237.0366 1 113
243.0034 0.5 56
246.0271 0.4 45
252.0025 0.8 90
269.0174 0.6 68
269.998 0.6 68
272.0072 3.5 397
288.0006 3.2 363
//