MassBank Record: MSBNK-BAFG-CSL2311109179
ACCESSION: MSBNK-BAFG-CSL2311109179
RECORD_TITLE: Trifloxystrobin acid; LC-ESI-QTOF; MS2; 110 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$NAME: Trifloxystrobin acid
CH$COMPOUND_CLASS: Metabolite; Fungicide; Transformation_product
CH$FORMULA: C19H17F3N2O4
CH$EXACT_MASS: 394.114
CH$SMILES: FC(F)(F)c1cccc(c1)C(\C)=N\OCc2ccccc2C(=N\O)\C(=O)OC
CH$IUPAC: InChI=1S/C19H17F3N2O4/c1-12(13-7-5-8-15(10-13)19(20,21)22)24-28-11-14-6-3-4-9-16(14)17(23-26)18(25)27-2/h3-10,26H,11H2,1-2H3/b23-17-,24-12+
CH$LINK: CAS
252913-85-2
CH$LINK: INCHIKEY
VGRRRBZVQNKSFY-PDZARDPFSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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 13.286 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 395.1213
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-9500000000-6470b7db227ac86ee58a
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
51.0148 1.3 17
57.0235 1.2 16
64.0373 0.7 9
65.0447 1.2 16
69.0016 4.4 60
73.0126 0.8 10
74.0213 11 150
75.0291 43.3 592
77.0455 2.4 32
81.0187 1.9 26
89.0429 73 999
90.0502 18.3 250
91.0583 1.1 15
95.0329 60 821
99.0066 4.8 65
104.0504 1.9 26
109.0459 0.9 12
114.0308 1 13
116.0516 27.7 379
117.0594 9.5 130
119.0104 4.4 60
123.0372 2.5 34
125.0208 23.2 317
145.0273 67.8 927
172.0376 1.6 21
//