MassBank Record: MSBNK-BAFG-CSL23111018247
ACCESSION: MSBNK-BAFG-CSL23111018247
RECORD_TITLE: Fluopyram; LC-ESI-QTOF; MS2; 100 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$NAME: Fluopyram
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C16H11ClF6N2O
CH$EXACT_MASS: 396.0464
CH$SMILES: C1=CC=C(C(=C1)C(=O)NCCC2=C(C=C(C=N2)C(F)(F)F)Cl)C(F)(F)F
CH$IUPAC: InChI=1S/C16H11ClF6N2O/c17-12-7-9(15(18,19)20)8-25-13(12)5-6-24-14(26)10-3-1-2-4-11(10)16(21,22)23/h1-4,7-8H,5-6H2,(H,24,26)
CH$LINK: CAS
658066-35-4
CH$LINK: INCHIKEY
KVDJTXBXMWJJEF-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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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 12.765 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 397.0537
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: splash10-002b-7900000000-eeb73e7fa1360452612a
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
51.004 9.3 20
57.0134 6.4 14
68.9944 26.8 59
73.0073 7.6 16
74.015 61.2 134
75.0214 223.7 492
81.0134 8.5 18
95.0286 255.5 562
99.0033 22.9 50
101.0181 4.6 10
102.0337 18.3 40
104.0492 4.6 10
119.0096 24.8 54
123.0346 38.4 84
125.0192 132 290
126.0145 19 41
130.0387 8.4 18
145.0259 453.6 999
146.0202 19.1 42
152.0306 19.8 43
159.975 6.8 14
172.0362 12.5 27
173.0215 4.9 10
//