ACCESSION: MSBNK-BAFG-CSL23111018111
RECORD_TITLE: Isopyrazam; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-00or-1920000000-e66beafe5d2144a958c1
PK$NUM_PEAK: 241
PK$PEAK: m/z int. rel.int.
  37.0068 1.5 29
  38.0151 1.6 31
  39.023 9.4 185
  41.039 10 197
  42.0337 7.4 146
  43.029 2.6 51
  43.0542 0.6 11
  51.0044 0.8 15
  51.0224 3.1 61
  53.0384 1.1 21
  54.0329 0.9 17
  55.055 2.9 57
  57.0132 4.5 88
  61.0056 0.8 15
  62.0146 0.7 13
  63.0228 3.3 65
  65.0381 4.7 92
  66.0315 0.7 13
  67.0536 3.4 67
  69.0717 1 19
  70.0073 0.6 11
  74.0148 1.2 23
  75.0225 4.5 88
  76.031 0.6 11
  77.0188 1.1 21
  77.0376 21.3 420
  78.0334 1.4 27
  78.0462 1.9 37
  79.0539 2.9 57
  81.0437 0.7 13
  81.0678 0.5 9
  82.028 1.7 33
  83.028 2.8 55
  84.024 2.6 51
  87.023 1 19
  88.0134 0.8 15
  88.0284 1.5 29
  89.0376 11.8 232
  90.0459 0.9 17
  91.0272 0.6 11
  91.0531 4.7 92
  95.0612 1.9 37
  97.0089 0.9 17
  98.0028 1.8 35
  99.0217 1.8 35
  100.0188 0.7 13
  101.0383 7.6 150
  102.0452 7.4 146
  103.0552 3.5 69
  104.0499 2.5 49
  105.0417 0.6 11
  105.0682 0.5 9
  106.0217 0.5 9
  107.0281 2.1 41
  109.0397 6.9 136
  110.0125 0.7 13
  111.0326 3.4 67
  112.0178 0.6 11
  113.0372 5 98
  114.0436 8.5 167
  115.0535 50.6 999
  116.0481 6 118
  117.0566 2.4 47
  118.0544 1 19
  119.0227 1.5 29
  119.0603 0.8 15
  120.0352 0.7 13
  121.043 1 19
  122.041 0.6 11
  125.0377 6.6 130
  126.0442 7.9 155
  127.0527 28.3 558
  128.0596 44 868
  129.046 5.3 104
  129.0665 2.1 41
  130.039 0.8 15
  130.0641 4.3 84
  131.0353 4.6 90
  132.0405 3 59
  133.0422 3.9 76
  134.0354 3.1 61
  135.0486 0.6 11
  136.0556 0.6 11
  138.0408 4 78
  139.0306 7.9 155
  139.0525 12.4 244
  140.0488 22.4 442
  141.0685 17.2 339
  142.0629 6.5 128
  143.064 3.1 61
  144.0407 1.4 27
  145.0445 1.5 29
  145.0733 0.5 9
  146.0376 1.3 25
  146.0508 2.1 41
  147.0441 0.9 17
  148.0568 1.6 31
  149.0396 1.3 25
  150.0458 4.9 96
  151.0534 15.1 298
  152.0551 28.3 558
  153.0583 17.1 337
  154.0647 19.4 383
  155.0321 1.2 23
  155.0601 14.1 278
  156.0395 3 59
  156.0647 1.6 31
  156.0792 1.6 31
  157.0277 0.5 9
  157.04 2.5 49
  157.0763 1.1 21
  158.04 3.4 67
  159.0358 16.6 327
  160.0473 0.6 11
  163.0376 0.9 17
  163.0523 3 59
  164.0517 8.4 165
  165.0664 16.1 317
  166.0625 19.5 384
  167.0702 18.1 357
  168.0708 11.3 223
  169.0436 1.4 27
  169.0737 5.7 112
  170.0535 3.2 63
  170.0907 1.1 21
  171.051 1.6 31
  172.0555 3.1 61
  173.0511 3.3 65
  175.053 1.4 27
  176.057 5.4 106
  177.0564 10.8 213
  178.0643 23.8 469
  179.0603 22.8 450
  180.0702 19.2 379
  181.0495 0.7 13
  181.0741 8.1 159
  182.0666 3.9 76
  182.0875 1.8 35
  183.034 0.8 15
  183.0531 0.6 11
  183.0829 1.2 23
  184.0434 1.2 23
  184.0572 0.7 13
  184.0881 0.8 15
  185.0691 1.3 25
  186.0647 1.2 23
  187.0672 1.3 25
  188.0514 1.3 25
  189.061 6.1 120
  190.0641 10.9 215
  191.0699 16.9 333
  192.0717 19.2 379
  193.0756 12.9 254
  194.0768 6.9 136
  195.0538 1 19
  195.088 3.7 73
  196.0567 0.8 15
  196.0834 2.4 47
  197.0704 0.6 11
  198.0613 0.9 17
  198.0758 0.6 11
  199.0717 1.1 21
  200.0643 1.1 21
  201.062 1.5 29
  202.0701 3.6 71
  203.0634 6.4 126
  204.079 12.7 250
  205.0749 12.4 244
  206.0711 17.2 339
  207.0832 8.3 163
  208.0593 1.8 35
  208.086 4.2 82
  209.062 2 39
  209.0771 0.9 17
  210.0647 1.6 31
  210.1033 0.8 15
  211.0545 0.8 15
  212.081 1.7 33
  214.0635 1.1 21
  214.0837 0.6 11
  215.0561 0.6 11
  215.0699 1.3 25
  216.0708 4 78
  217.0672 4.1 80
  217.0871 1.5 29
  218.083 4.4 86
  219.0866 8 157
  220.0845 8.6 169
  221.0676 1.5 29
  221.0958 6.2 122
  222.0699 2.6 51
  222.0987 1 19
  223.0778 1.8 35
  224.079 1.7 33
  225.0865 0.5 9
  226.0734 0.7 13
  227.0499 0.5 9
  227.0704 1.1 21
  228.0559 0.8 15
  228.074 0.9 17
  228.0931 0.5 9
  229.0774 1.2 23
  230.0756 2.2 43
  231.0787 1 19
  231.0927 2.1 41
  232.0856 5 98
  233.0593 1.4 27
  233.0982 4.1 80
  234.0706 2.8 55
  234.1007 3.4 67
  235.0729 2 39
  235.0881 0.7 13
  236.0815 6.7 132
  237.094 1 19
  238.0927 1.1 21
  240.0696 0.7 13
  242.0729 1.4 27
  243.0846 2 39
  244.0839 1.7 33
  244.0933 0.6 11
  245.0959 1.2 23
  246.0694 0.9 17
  246.0997 2.2 43
  247.0721 0.8 15
  247.1002 2 39
  248.082 3.7 73
  248.1199 1.8 35
  249.09 5.5 108
  250.0949 2.2 43
  252.1104 0.5 9
  257.1012 0.5 9
  258.1034 0.6 11
  259.0847 0.8 15
  260.0836 1.8 35
  261.0919 0.7 13
  262.0974 5.6 110
  272.0841 0.5 9
  273.0886 0.8 15
  274.1 1.7 33
  275.1077 1.9 37
  276.1087 3.7 73
//