ACCESSION: MSBNK-BAFG-CSL23111018102
RECORD_TITLE: Isopyrazam; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-004i-2910000000-e6218da738d03a2253c2
PK$NUM_PEAK: 213
PK$PEAK: m/z int. rel.int.
  37.0079 2.4 54
  38.0031 0.4 9
  38.0148 2.4 54
  39.023 12.4 282
  41.0387 9.6 218
  42.0343 7.5 170
  43.0292 2.7 61
  50.015 1 22
  51.004 1.5 34
  51.0227 6.2 141
  52.0191 0.8 18
  53.0023 0.5 11
  53.0125 0.5 11
  53.0393 1.3 29
  54.0341 0.9 20
  55.0426 0.5 11
  55.0545 1.2 27
  57.0141 4.5 102
  61.0069 1.1 25
  62.0153 2.1 47
  63.0233 7.8 177
  64.0175 0.6 13
  65.0385 6.3 143
  66.0347 0.6 13
  67.0177 0.5 11
  67.0541 1.7 38
  68.0085 0.9 20
  69.0128 0.6 13
  70.008 0.8 18
  73.0068 0.5 11
  74.0139 3.8 86
  75.0056 0.5 11
  75.0228 9.3 211
  76.0313 3.7 84
  77.0211 0.6 13
  77.0381 26.3 598
  77.9974 0.6 13
  78.0328 1.5 34
  78.046 4 91
  79.0545 1.6 36
  81.0149 0.5 11
  81.0435 0.4 9
  82.0276 1.5 34
  83.028 2.6 59
  84.0253 1.5 34
  85.0064 0.5 11
  86.0152 1.3 29
  87.0226 2.5 56
  88.0138 2.5 56
  88.0299 2.8 63
  89.0383 16.6 377
  90.033 0.9 20
  90.0442 1.5 34
  91.0537 4.1 93
  95.0302 0.5 11
  95.0599 0.7 15
  98.0078 1.1 25
  98.0163 1.2 27
  99.0232 4.4 100
  100.0185 1.1 25
  100.0302 1.3 29
  101.0382 10.8 245
  102.0332 1.9 43
  102.0453 9.7 220
  103.0407 0.6 13
  103.0535 1.7 38
  104.0486 1 22
  105.0456 1.1 25
  106.0195 0.6 13
  106.0624 0.5 11
  107.0282 2.7 61
  109.0404 2.8 63
  111.0308 1.8 40
  112.029 0.6 13
  113.0378 9 204
  114.0313 2.9 65
  114.0452 4.7 106
  115.0538 43.9 999
  116.0495 3.4 77
  117.0568 1.9 43
  119.0259 0.9 20
  120.0345 1.6 36
  123.021 0.7 15
  124.0303 0.5 11
  125.0373 9.1 207
  126.0457 15.8 359
  127.0532 30 682
  128.0605 33.2 755
  129.0447 5.4 122
  130.0375 1.1 25
  130.0651 3.1 70
  131.0286 1.1 25
  131.0432 1.4 31
  131.0593 0.8 18
  132.0239 0.5 11
  132.038 0.9 20
  133.0432 3.2 72
  134.0363 1.6 36
  136.0263 0.5 11
  137.0367 2.1 47
  138.0327 1.6 36
  138.0452 2.9 65
  139.0533 23 523
  140.0489 25 568
  141.0686 13.6 309
  142.0507 1.4 31
  142.0622 1.2 27
  143.0563 0.7 15
  143.0733 0.6 13
  144.0347 0.6 13
  145.0451 2 45
  146.0438 2.1 47
  147.0462 1 22
  148.0539 0.5 11
  149.0381 2.1 47
  150.046 11.1 252
  151.0535 18.7 425
  152.0564 26.9 612
  153.0548 11.8 268
  154.0647 12.5 284
  155.0289 1.5 34
  155.0594 7.1 161
  156.0366 1.4 31
  156.0778 0.5 11
  157.0421 1.9 43
  157.0679 0.5 11
  158.0385 2.2 50
  159.0377 5.3 120
  162.0453 0.7 15
  163.0535 8.3 188
  164.0503 16.1 366
  165.0638 15 341
  166.0628 14.9 339
  167.0725 10.2 232
  168.0692 3.8 86
  169.0459 1 22
  169.0728 2.2 50
  170.0512 1.3 29
  171.0363 0.4 9
  171.0477 0.6 13
  172.0543 1.6 36
  173.0502 2 45
  174.0468 0.5 11
  175.0475 2.3 52
  176.0564 8.5 193
  177.0565 12.3 279
  178.0639 13.6 309
  179.0607 17.5 398
  180.0526 3.2 72
  180.076 4.6 104
  181.0759 2.1 47
  182.0399 0.9 20
  182.0725 1.3 29
  183.0382 1 22
  184.0612 1.1 25
  185.0651 1.4 31
  187.0558 0.9 20
  188.0515 3.8 86
  189.0636 6.6 150
  190.0655 11.1 252
  191.0699 13.9 316
  192.0709 13.6 309
  193.0761 4.3 97
  194.0678 2.2 50
  194.095 0.5 11
  195.0399 0.6 13
  197.0556 0.9 20
  200.0563 0.7 15
  201.0606 1.4 31
  202.0666 4.1 93
  203.0692 4.7 106
  204.0563 1.8 40
  204.08 7.8 177
  205.076 8.3 188
  206.0713 7.4 168
  207.0534 1 22
  207.0831 1.3 29
  208.0867 1.2 27
  210.0641 0.5 11
  211.0508 0.5 11
  213.0695 0.7 15
  214.0604 1.6 36
  215.0702 2 45
  216.0652 0.9 20
  216.0775 2 45
  217.0635 2 45
  217.0819 2 45
  218.0738 2.2 50
  218.0886 1.2 27
  218.0992 0.6 13
  219.0886 2.8 63
  220.0849 2.5 56
  221.088 1.1 25
  224.0614 0.5 11
  228.0789 1.3 29
  229.0807 1.4 31
  230.0739 1.2 27
  231.0853 0.7 15
  232.0866 2.3 52
  233.0606 0.7 15
  233.1045 1 22
  234.0859 0.6 13
  235.0878 0.5 11
  236.087 0.7 15
  241.0782 0.6 13
  242.0806 1 22
  245.0959 0.8 18
  246.0708 0.6 13
  248.0796 0.7 15
  249.0943 0.6 13
  250.093 0.6 13
  260.0786 0.4 9
  274.097 0.5 11
//