ACCESSION: MSBNK-BAFG-CSL23111018112
RECORD_TITLE: Isopyrazam; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0zg1-0690000000-6cddc10f0d8d578e2be7
PK$NUM_PEAK: 205
PK$PEAK: m/z int. rel.int.
  39.0228 5.6 42
  41.039 14.5 110
  42.0343 4.2 31
  43.0541 2.2 16
  55.0542 8.3 63
  65.0378 2.4 18
  67.0547 18.1 137
  69.0699 13.5 102
  77.0387 6.9 52
  79.0542 3.4 25
  81.0695 3.7 28
  82.0279 2.4 18
  83.0291 1.7 12
  89.0384 1.8 13
  91.0539 6 45
  93.0696 2.3 17
  95.0597 8.3 63
  95.0843 9.3 70
  101.0381 1.4 10
  103.054 3.6 27
  104.0488 2.5 18
  105.0327 2.6 19
  108.0566 1.5 11
  109.0394 9.5 72
  109.1015 3.3 25
  111.0324 1.9 14
  113.0513 3.7 28
  114.0447 2.1 15
  115.0544 36.5 277
  116.049 3.2 24
  117.0583 2.3 17
  123.0546 2.9 22
  127.0535 11.8 89
  128.0601 34.3 260
  129.0692 8.5 64
  130.0639 5.7 43
  131.0419 1.9 14
  132.0451 15.1 114
  133.0446 4.1 31
  134.0357 5.8 44
  136.0504 4.4 33
  139.0294 12.5 94
  139.0529 1.5 11
  140.0488 9.4 71
  141.0459 6.1 46
  141.0688 6.8 51
  142.0654 10.5 79
  142.0768 3.3 25
  143.0597 3 22
  143.0724 1.4 10
  143.083 1.6 12
  144.0806 2.3 17
  145.0447 1.5 11
  147.0576 1.7 12
  148.0551 8.2 62
  151.054 3.5 26
  152.0532 8.8 66
  153.058 6.3 47
  154.064 17.9 135
  155.0595 19.7 149
  155.0859 2 15
  156.0449 8.6 65
  156.0781 6.5 49
  157.0418 2.2 16
  157.0766 2.7 20
  158.0387 5.6 42
  159.0359 88.9 674
  160.0535 4.2 31
  161.0654 1.4 10
  162.0674 1.6 12
  164.0504 2 15
  165.0683 6.6 50
  166.0644 9.7 73
  167.0721 21.6 163
  168.0759 21 159
  169.0758 40.2 305
  170.0581 5.2 39
  170.0946 6.3 47
  171.0587 2.1 15
  171.0906 1.5 11
  172.0562 6.4 48
  173.0503 1.8 13
  174.0635 3.4 25
  175.0652 2.4 18
  176.0488 1.9 14
  177.0624 3.8 28
  178.0661 9.2 69
  179.0621 17.5 132
  180.0569 7.6 57
  180.0773 9.8 74
  181.0743 19.9 151
  182.0608 4.6 34
  182.0889 9.8 74
  183.0557 4.1 31
  183.0908 7.6 57
  184.0543 1.8 13
  184.0841 4.1 31
  184.1113 2.6 19
  185.0501 2.5 18
  185.069 4.1 31
  186.0633 4.4 33
  187.0695 2.6 19
  189.0768 5.1 38
  190.0636 5.8 44
  191.0685 8.1 61
  192.0778 13 98
  193.0773 14 106
  194.0725 8 60
  194.0932 4.9 37
  195.0569 2.3 17
  195.088 17.1 129
  196.0871 31.5 239
  197.0707 22.8 173
  197.0933 8.8 66
  198.0743 5 37
  198.1015 1.3 9
  199.0706 8.6 65
  200.0566 1.6 12
  200.0783 3.3 25
  201.0807 9.1 69
  202.0626 3.3 25
  203.0646 3.5 26
  204.056 2.1 15
  204.0825 5.9 44
  205.077 11 83
  206.0736 20.5 155
  207.084 22.8 173
  208.0669 4.8 36
  208.0882 13.9 105
  209.0599 18.2 138
  209.0994 5.1 38
  210.0688 3.7 28
  210.101 9.7 73
  211.0536 5.3 40
  211.0859 9 68
  212.0817 24.7 187
  213.089 5.7 43
  215.0625 1.4 10
  215.0841 1.9 14
  216.0837 4.7 35
  217.0767 12.6 95
  218.0838 4.2 31
  219.0894 11.4 86
  220.0875 18.1 137
  221.0962 30.9 234
  222.0738 10 75
  222.1042 17.4 132
  223.0789 24.6 186
  223.1123 1.7 12
  224.0818 39 296
  224.1116 1.9 14
  225.067 2 15
  225.0894 9.3 70
  226.0771 23.8 180
  227.0625 23.5 178
  228.056 3.7 28
  229.0658 4.2 31
  230.0721 3.3 25
  231.0817 4.8 36
  232.0854 6.6 50
  233.0708 1.8 13
  233.1035 6.5 49
  234.0683 5.8 44
  234.1032 18 136
  235.0784 13.5 102
  235.1153 5.2 39
  236.0825 47 356
  236.1178 1.8 13
  237.0894 13.7 103
  238.0974 47.7 362
  241.0785 2.3 17
  242.0689 3.6 27
  243.0826 3.2 24
  244.0876 41.9 318
  245.0934 4.3 32
  246.1004 3 22
  247.0853 4.8 36
  247.1137 3 22
  248.0831 11.2 85
  248.1172 13.2 100
  249.09 96.1 729
  250.0976 131.6 999
  251.1107 5.3 40
  252.1122 21.3 161
  256.085 2.7 20
  258.1032 8.8 66
  259.0845 1.5 11
  259.1105 3.6 27
  260.0876 2.7 20
  260.1194 4.2 31
  261.0967 6.2 47
  262.0963 48.4 367
  263.1019 15.8 119
  264.1125 16.3 123
  270.1026 1.7 12
  272.1194 1.5 11
  274.0992 2.1 15
  275.1085 3.7 28
  276.1122 54.3 412
  277.1229 21.3 161
  278.1293 37.2 282
  290.1324 7.7 58
  292.1447 10.3 78
  304.1434 5.9 44
  320.1776 4.2 31
//