MassBank Record: MSBNK-BAFG-CSL23111019031
ACCESSION: MSBNK-BAFG-CSL23111019031
RECORD_TITLE: Cyazofamid; 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$NAME: Cyazofamid
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C13H13ClN4O2S
CH$EXACT_MASS: 324.0448
CH$SMILES: CC1=CC=C(C=C1)C2=C(N=C(N2S(=O)(=O)N(C)C)C#N)Cl
CH$IUPAC: InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3
CH$LINK: CAS
120116-88-3
CH$LINK: INCHIKEY
YXKMMRDKEKCERS-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 13.577 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 325.0521
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: splash10-0fbc-9500000000-41fb77380b90f2951e99
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
42.0331 1.2 666
44.0489 0.7 388
72.971 0.6 333
75.0214 0.4 222
77.0377 1.8 999
89.0379 1.1 610
90.0461 0.5 277
101.0371 0.6 333
102.0456 0.8 444
103.0521 0.4 222
116.0476 1.1 610
128.0484 0.7 388
//