ACCESSION: MSBNK-BAFG-CSL23111018113
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$SPLASH: splash10-006x-0191000000-5f19e6bd0d48f1bdbcef
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
  41.0388 5.2 15
  55.0542 4.8 14
  67.0542 12.9 38
  69.07 18.1 53
  81.0691 3.7 10
  95.0596 7.9 23
  95.0847 20.2 59
  109.0392 3.8 11
  109.1009 16.5 48
  115.0534 6.3 18
  128.0587 6.9 20
  129.0684 3.8 11
  132.0439 13.3 39
  142.0681 4.1 12
  148.0545 3.6 10
  154.0645 5.9 17
  155.0605 5.6 16
  156.0464 4.1 12
  159.0358 52.9 156
  166.0656 3.5 10
  167.0711 4.7 13
  168.0769 6.7 19
  169.0762 18.1 53
  170.0942 5.2 15
  179.0604 3.5 10
  181.0724 6.2 18
  182.0886 4 11
  183.0903 4.8 14
  189.0815 4 11
  193.0776 4.6 13
  195.0896 6.9 20
  196.0856 29.1 85
  197.0706 28.9 85
  199.0707 3.8 11
  201.0811 8.3 24
  205.0762 4.1 12
  206.0743 6.4 18
  207.0852 5 14
  208.0897 5 14
  209.0592 7 20
  210.1002 7.6 22
  211.0856 8.8 25
  212.0805 24.1 71
  213.0875 4.7 13
  216.0887 3.7 10
  217.0759 12.7 37
  219.0874 4.1 12
  220.0874 6.4 18
  221.0954 9.3 27
  222.1017 13.2 38
  223.0766 14.4 42
  224.081 73.1 215
  225.089 9.1 26
  226.0875 47.1 139
  227.0598 12 35
  229.0654 4.1 12
  232.0871 11.5 33
  234.1027 6.9 20
  235.0792 7.8 23
  236.0819 23.8 70
  236.1175 4.3 12
  237.0904 11.7 34
  238.0965 110.8 327
  240.1069 3.9 11
  244.088 338.3 999
  246.1012 10.1 29
  247.0848 3.7 10
  248.0833 3.6 10
  248.1149 5 14
  249.0884 61.6 181
  250.0978 182.7 539
  251.1077 11.4 33
  252.1131 47.9 141
  258.1033 104.7 309
  260.1152 4.2 12
  262.0974 19 56
  263.1108 19.1 56
  264.113 71.1 209
  270.1019 20.5 60
  272.1173 16.5 48
  276.1122 32.1 94
  277.1203 49.8 147
  278.1279 156.6 462
  284.1196 8.7 25
  290.1286 6.8 20
  292.1445 76.7 226
  298.1331 27 79
  303.1468 4.3 12
  304.1441 6.6 19
  305.1531 7.2 21
  320.1754 209.2 617
  340.1795 33 97
  360.1866 17.1 50
//