ACCESSION: MSBNK-BAFG-CSL23111018101
RECORD_TITLE: Isopyrazam; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0ufu-0390000000-04d28d37b88e3377abd7
PK$NUM_PEAK: 160
PK$PEAK: m/z int. rel.int.
  39.0234 5.3 24
  41.0389 9.9 45
  43.0539 2.4 10
  55.0543 7.7 35
  67.0543 19.3 87
  69.0698 17.1 77
  77.0384 3.7 16
  79.0544 3.2 14
  81.0701 4.3 19
  91.0539 4.7 21
  95.0604 12.4 56
  95.0861 16.2 73
  105.0335 2.8 12
  109.0399 9.1 41
  109.1013 6.3 28
  113.0507 3.3 15
  115.0534 16 72
  123.0561 2.4 10
  127.0538 5.7 25
  128.0611 16.7 76
  129.0686 6 27
  130.0648 5.1 23
  132.0442 14.7 67
  133.044 2.7 12
  134.0356 2.7 12
  136.0511 4.8 21
  138.0646 2.5 11
  139.0305 5.7 25
  140.0502 5.6 25
  141.0455 5.7 25
  141.0698 4.6 20
  142.066 6.8 31
  143.0615 2.6 11
  143.0826 2.5 11
  148.0549 8.3 37
  152.0529 3.4 15
  153.0605 4.7 21
  154.0653 11.9 54
  155.0602 15.3 69
  156.0445 6.2 28
  156.0784 3.8 17
  158.0393 3.3 15
  159.0366 81.8 372
  160.057 2.5 11
  165.0696 2.7 12
  166.0659 7.2 32
  167.072 12.3 56
  168.077 12.2 55
  169.075 38.8 176
  170.0598 5 22
  170.097 6.9 31
  172.0562 3.5 15
  175.069 4 18
  176.0506 2.4 10
  178.0654 6 27
  179.0643 9.6 43
  180.0815 10.5 47
  181.0746 11.6 52
  182.0601 4.1 18
  182.0873 6.6 30
  183.0538 4.5 20
  183.0908 8.5 38
  184.0832 4.9 22
  184.1125 3 13
  185.0655 4.3 19
  186.066 3.8 17
  187.0676 2.5 11
  189.0808 5.9 26
  190.0676 3.2 14
  191.0688 4.6 20
  192.0747 6.2 28
  193.0766 7.7 35
  194.0738 4.2 19
  194.0938 4.8 21
  195.0902 16.5 75
  196.0866 45.1 205
  197.0719 33.6 153
  197.0958 8.6 39
  198.0761 3.4 15
  199.0679 8.3 37
  200.0789 2.8 12
  201.0821 12.1 55
  203.0654 3.7 16
  204.0567 2.8 12
  204.0777 3 13
  205.0771 8.9 40
  206.0738 13.1 59
  207.0855 14.8 67
  208.0647 3.5 15
  208.0927 10.7 48
  209.0615 20.6 93
  209.1028 5.6 25
  210.0681 2.3 10
  210.103 12 54
  211.0533 2.3 10
  211.0863 13.1 59
  212.0819 33.9 154
  213.0868 8.3 37
  215.0859 2.4 10
  216.0925 5.2 23
  217.075 17.1 77
  218.0868 2.6 11
  219.0911 7.6 34
  220.0858 14 63
  221.0976 23 104
  222.0749 5.2 23
  222.1036 24 109
  223.0784 26.6 121
  224.0819 86.6 394
  225.0911 14.6 66
  226.0804 45.2 206
  227.0619 22.2 101
  228.0585 3.1 14
  229.0666 5.4 24
  230.0698 3.3 15
  231.0864 5 22
  232.0886 8.2 37
  233.1025 4.5 20
  234.068 2.5 11
  234.1026 12.6 57
  235.079 13 59
  235.1159 5.3 24
  236.0829 38.7 176
  236.1166 4.6 20
  237.0905 19 86
  238.0978 102.7 468
  241.0794 3.6 16
  242.0719 2.9 13
  243.0792 5.4 24
  244.0886 135.3 616
  245.0966 2.7 12
  246.1009 6 27
  247.0875 5.8 26
  248.0831 6.8 31
  248.1175 10.9 49
  249.0903 105.6 481
  250.0987 219.1 999
  251.1109 12 54
  252.1134 46.9 213
  256.0891 3 13
  257.0971 2.4 10
  258.1045 23 104
  260.1178 5.8 26
  261.1019 5.3 24
  262.098 43.4 197
  263.1065 24.2 110
  264.1142 51.6 235
  270.1027 6.2 28
  272.1201 4.9 22
  275.1099 3.9 17
  276.1146 58.7 267
  277.1219 46.7 212
  278.1285 120.6 549
  288.1241 2.7 12
  290.1313 9.7 44
  292.1447 50.5 230
  298.1336 3.4 15
  304.1447 9.2 41
  305.1514 4.1 18
  320.1762 28 127
//