MassBank Record: MSBNK-BAFG-CSL23111017389
ACCESSION: MSBNK-BAFG-CSL23111017389
RECORD_TITLE: Flumioxazin; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 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: splash10-002k-0391000000-274e8090a25749335b0c
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
41.039 0.1 18
68.052 0.1 18
75.0258 0.2 37
77.037 0.4 74
79.054 0.6 111
81.0337 0.1 18
81.0679 0.1 18
83.0312 0.1 18
107.0473 0.8 148
121.0439 0.4 74
128.0468 0.2 37
129.0402 0.1 18
134.0362 0.2 37
134.0582 0.1 18
135.043 0.4 74
138.033 0.2 37
148.055 1.3 240
149.0393 0.6 111
150.0337 0.1 18
152.0137 0.2 37
156.0452 0.3 55
160.0452 0.1 18
162.0292 0.1 18
163.0302 0.2 37
165.0452 0.1 18
176.0501 1.5 277
177.0577 0.3 55
181.0747 0.1 18
190.0548 0.2 37
191.0244 0.1 18
191.0588 0.3 55
195.0911 0.1 18
200.0909 0.1 18
201.044 0.4 74
203.0619 0.1 18
204.0445 1 185
205.0396 0.1 18
209.0693 0.2 37
215.0607 0.4 74
219.0569 0.5 92
221.0716 0.3 55
223.0657 0.3 55
223.0867 0.1 18
230.0642 0.2 37
230.0971 0.2 37
232.0392 0.6 111
237.0983 0.1 18
239.0667 0.1 18
243.0525 0.2 37
243.0914 0.1 18
244.0683 0.2 37
244.0804 0.1 18
251.0808 0.3 55
251.0982 0.3 55
253.0759 0.5 92
257.0706 0.4 74
258.0941 0.3 55
259.0502 1.5 277
260.0713 0.6 111
265.0575 0.1 18
266.0832 0.1 18
267.0914 0.5 92
269.0703 0.5 92
271.0539 0.2 37
271.0858 0.2 37
274.0904 0.4 74
279.0642 0.1 18
279.0756 0.9 166
279.1087 0.2 37
281.1082 0.2 37
285.0684 2 370
285.102 0.6 111
286.082 0.3 55
287.0816 1.7 314
297.102 0.2 37
298.0845 0.1 18
299.0813 5.4 999
299.1029 0.2 37
299.1193 0.1 18
301.0988 0.2 37
307.1082 0.5 92
313.1001 0.6 111
316.0819 0.1 18
327.0759 0.8 148
327.1129 1.9 351
355.1083 0.7 129
//