ACCESSION: MSBNK-BAFG-CSL23111018110
RECORD_TITLE: Isopyrazam; LC-ESI-QTOF; MS2; 30 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$NAME: Isopyrazam
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C₂₀H₂₃F₂N₃O
CH$EXACT_MASS: 359.1809
CH$SMILES: CC(C)C1C2CCC1C3=C2C=CC=C3NC(=O)C4=CN(N=C4C(F)F)C
CH$IUPAC: InChI=1S/C20H23F2N3O/c1-10(2)16-12-7-8-13(16)17-11(12)5-4-6-15(17)23-20(26)14-9-25(3)24-18(14)19(21)22/h4-6,9-10,12-13,16,19H,7-8H2,1-3H3,(H,23,26)
CH$LINK: CAS 881685-58-1
CH$LINK: INCHIKEY XTDZGXBTXBEZDN-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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 14.619 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 360.1882
MS$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$SPLASH: splash10-006x-0095000000-40a9589298c348426daf
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  69.0696 11.6 13
  95.0851 30.2 35
  109.1007 36.6 42
  159.0362 23.1 26
  212.0806 15.9 18
  224.0805 40 46
  226.0969 33.3 38
  232.0877 38.5 44
  236.0796 9.6 11
  238.0977 98 113
  244.0885 765.8 887
  246.1031 36.7 42
  249.0902 15.8 18
  250.0974 114.3 132
  251.1074 13.5 15
  252.1124 35.7 41
  258.1038 381.4 442
  263.1155 13.8 15
  264.1126 94.5 109
  270.103 48.9 56
  272.119 54.7 63
  277.1226 48.5 56
  278.1284 198.2 229
  284.12 40.2 46
  292.1447 74.3 86
  298.1354 126.4 146
  305.1516 10.3 11
  320.1766 861.8 999
  340.1818 285.3 330
  360.1884 142.2 164
//