ACCESSION: MSBNK-BAFG-CSL23111018103
RECORD_TITLE: Isopyrazam; 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$NAME: Isopyrazam
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 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$SPLASH: splash10-0096-0091000000-5e6ed847ae6b1defede0
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  41.0387 6.2 11
  55.054 6.5 12
  67.0542 16.3 31
  69.0695 23.2 44
  95.0602 10 19
  95.085 30.3 58
  109.101 25.3 48
  132.045 15.3 29
  154.0643 5.7 11
  159.036 52.5 101
  167.071 6 11
  168.0813 5.8 11
  169.0754 16.5 31
  170.0966 6.2 11
  183.0923 5.2 10
  195.0877 6 11
  196.0867 30.6 59
  197.0705 22.9 44
  201.0822 8.9 17
  209.0618 7.7 14
  210.1029 11.3 21
  211.0874 9 17
  212.0827 33.9 65
  214.0972 5.6 10
  217.0746 17.4 33
  220.0873 6.8 13
  221.0965 8.4 16
  222.102 11.6 22
  223.0783 17.1 33
  224.0816 106.9 206
  225.0911 11.3 21
  226.0909 62.8 121
  227.0605 9.9 19
  232.0879 14.6 28
  234.1027 6 11
  235.0817 5.9 11
  236.0836 29 56
  236.1164 6.1 11
  237.0909 15.8 30
  238.0978 177.6 343
  240.1096 6.1 11
  244.0884 516.8 999
  246.1042 12.7 24
  249.09 64.5 124
  250.0982 239.8 463
  251.1089 17.4 33
  252.113 63.1 121
  256.0874 5.5 10
  258.1036 137.7 266
  260.1185 6.6 12
  262.0962 16.6 32
  263.1114 24.6 47
  264.1137 113.9 220
  270.1051 31.4 60
  272.1185 29.1 56
  276.1143 35.5 68
  277.1203 72.3 139
  278.1291 253.3 489
  284.1181 12.1 23
  290.1286 7.9 15
  292.1447 125.5 242
  298.135 37.5 72
  303.1508 5.8 11
  304.1448 10.9 21
  305.1537 10.9 21
  320.1758 243.8 471
  340.1825 12 23
//