MassBank Record: MSBNK-BAFG-CSL23111017394
ACCESSION: MSBNK-BAFG-CSL23111017394
RECORD_TITLE: Flumioxazin; LC-ESI-QTOF; MS2; 90 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$NAME: Flumioxazin
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C19H15FN2O4
CH$EXACT_MASS: 354.1016
CH$SMILES: C#CCN1c2cc(c(cc2OCC1=O)F)N3C(=O)C4=C(C3=O)CCCC4
CH$IUPAC: InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2
CH$LINK: CAS
103361-09-7
CH$LINK: INCHIKEY
FOUWCSDKDDHKQP-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 11.704 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 355.1089
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-6900000000-b5804cd3189d546b55ee
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
51.022 0.5 293
53.0391 0.1 58
57.0117 0.1 58
67.0511 0.1 58
74.0131 0.1 58
75.0215 0.3 176
76.0165 0.3 176
77.0375 1.7 999
78.0319 0.1 58
79.0532 0.6 352
81.0116 0.1 58
83.0293 0.1 58
91.0542 0.1 58
95.0128 0.1 58
96.0224 0.2 117
101.0372 0.5 293
102.0335 0.2 117
105.0403 0.1 58
107.0289 0.4 235
107.0477 0.2 117
108.0249 0.2 117
114.0363 0.3 176
115.0547 0.1 58
122.0177 0.1 58
122.0371 0.1 58
124.0176 0.2 117
125.0265 0.1 58
128.0488 0.2 117
129.0436 0.2 117
132.0236 0.5 293
134.0396 0.3 176
135.0292 0.1 58
140.0494 0.1 58
146.0385 0.2 117
147.0477 0.2 117
148.0517 0.3 176
151.0296 0.3 176
152.0134 0.3 176
152.0495 0.3 176
163.0213 0.2 117
172.0535 0.2 117
176.0489 0.1 58
184.0547 0.1 58
197.0488 0.1 58
//