ACCESSION: MSBNK-BAFG-CSL23111018116
RECORD_TITLE: Isopyrazam; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-004i-2910000000-f5b1203d4edaef302247
PK$NUM_PEAK: 229
PK$PEAK: m/z int. rel.int.
  37.0066 2.5 51
  38.0152 2.1 43
  39.0231 11.6 237
  41.0387 10 205
  42.0337 9.1 186
  43.0291 2.6 53
  43.0545 0.8 16
  50.0157 0.7 14
  51.004 1.1 22
  51.0231 4.6 94
  52.0198 0.6 12
  53.002 0.6 12
  53.0382 1.1 22
  54.0339 1.3 26
  55.0538 2.4 49
  57.0135 3.8 77
  61.0063 0.8 16
  62.0152 1.5 30
  63.0229 3.8 77
  64.0171 0.6 12
  65.0384 5.6 114
  66.0337 0.9 18
  67.0542 3.4 69
  68.0113 0.8 16
  69.0127 0.7 14
  69.0699 0.5 10
  70.0088 0.6 12
  74.0148 2.2 45
  75.0046 0.5 10
  75.0224 5.7 116
  76.0302 1.7 34
  77.021 1 20
  77.0385 23.9 490
  78.0355 1.7 34
  78.0457 3.2 65
  79.0529 2.1 43
  82.028 2.1 43
  83.0286 3.5 71
  84.0237 2.1 43
  86.0135 0.6 12
  87.0226 1.5 30
  88.0158 2.1 43
  88.0303 1.8 36
  89.0376 15.2 311
  90.0342 0.7 14
  90.0463 1.2 24
  91.0305 0.6 12
  91.0549 6.1 125
  95.059 1.3 26
  97.0083 0.9 18
  98.0057 2 41
  99.0212 3.2 65
  100.018 0.5 10
  100.0299 1.1 22
  101.0381 8.6 176
  102.0463 10 205
  103.0408 0.7 14
  103.0538 2.4 49
  104.0505 1.4 28
  105.0429 1 20
  106.0213 1 20
  107.0275 2.4 49
  109.0396 5 102
  111.0326 2 41
  113.0386 8.2 168
  114.0328 2.3 47
  114.0457 5.4 110
  115.0538 48.7 999
  116.0501 5.4 110
  117.0569 2.1 43
  119.024 1.2 24
  120.0381 1.6 32
  125.0377 7.7 157
  126.0459 11.1 227
  127.0527 28.1 576
  128.061 39.9 818
  129.0442 3.6 73
  129.0552 1.3 26
  129.0685 1.2 24
  130.0427 0.6 12
  130.0626 2.7 55
  131.0296 2.5 51
  131.041 2.9 59
  131.0693 0.5 10
  132.038 1.2 24
  133.0445 4 82
  134.038 1.8 36
  136.0492 0.5 10
  137.0367 1.3 26
  138.0332 1.7 34
  138.0449 2.9 59
  139.0318 4.4 90
  139.0524 18.5 379
  140.049 22.4 459
  141.0513 2.5 51
  141.0684 14.3 293
  142.0624 5.1 104
  143.0313 0.5 10
  143.0603 1.5 30
  143.0768 0.6 12
  144.0331 0.6 12
  145.0424 1.7 34
  146.0445 2.7 55
  147.0475 0.7 14
  148.0543 1.2 24
  149.039 1.3 26
  150.0448 8.9 182
  151.0536 17.6 361
  152.0554 28.8 590
  153.0572 15.2 311
  154.0641 16.3 334
  155.029 1.3 26
  155.0598 9.9 203
  156.0387 2.5 51
  156.0769 1.6 32
  157.042 3.5 71
  158.0386 3.4 69
  159.0354 8.2 168
  161.0594 0.6 12
  162.0382 0.8 16
  163.0536 5.6 114
  164.0506 10.3 211
  165.0671 16.3 334
  166.064 16.7 342
  167.0708 13 266
  168.0728 8.1 166
  169.0753 3.4 69
  170.0528 2.8 57
  170.0941 0.5 10
  171.0454 1.5 30
  172.0544 2.2 45
  173.0502 3.1 63
  175.0402 0.5 10
  175.0536 0.7 14
  176.0571 6.8 139
  177.0562 10.4 213
  178.0663 22 451
  179.0597 19.7 404
  180.0548 4.8 98
  180.0772 10 205
  181.0764 6 123
  182.0415 0.6 12
  182.0671 1.6 32
  182.0937 0.6 12
  183.0368 1.5 30
  183.0784 1 20
  184.0444 1 20
  184.0911 0.5 10
  185.0676 1.4 28
  186.0596 1.8 36
  187.0568 1.2 24
  188.0508 1.4 28
  189.0425 0.9 18
  189.0677 5.2 106
  190.0644 12.3 252
  191.0683 16.1 330
  192.0687 16.4 336
  193.0754 11.1 227
  194.0692 3.4 69
  195.0567 1.1 22
  195.0889 1.3 26
  196.0521 1 20
  197.061 0.6 12
  198.0529 0.5 10
  200.0598 1.2 24
  200.0757 0.7 14
  201.0572 1 20
  201.0708 0.8 16
  202.0658 3.6 73
  202.0869 0.5 10
  203.0662 5.7 116
  204.062 2.5 51
  204.0797 7.9 162
  205.0754 9.4 192
  206.0715 8.2 168
  206.0891 2.5 51
  207.0588 1.5 30
  207.0781 1.7 34
  207.0914 1 20
  208.0594 0.9 18
  208.0884 2.1 43
  209.0598 1.1 22
  210.0678 0.6 12
  212.0836 0.6 12
  214.0652 0.5 10
  215.0632 1.8 36
  216.0535 0.7 14
  216.0705 2.8 57
  217.0692 3.6 73
  217.0881 2 41
  218.0793 4.6 94
  219.0875 5.1 104
  220.0879 4.9 100
  221.0772 1.4 28
  221.0938 2.3 47
  222.0605 0.6 12
  223.0929 0.6 12
  228.072 1 20
  229.0744 2 41
  230.0744 0.7 14
  230.0909 1.1 22
  231.0813 1.8 36
  232.0843 1.6 32
  232.0963 1.1 22
  233.0664 1.5 30
  233.0922 2.1 43
  234.0651 1 20
  234.1029 1.4 28
  235.0875 0.7 14
  236.0808 2.6 53
  238.1044 0.6 12
  242.0754 0.7 14
  243.0837 1.5 30
  244.0854 1.7 34
  245.0975 0.7 14
  246.0641 0.8 16
  246.1012 1.2 24
  247.0816 1 20
  248.0819 1.2 24
  248.1186 0.6 12
  249.087 1.7 34
  250.0994 1.4 28
  256.0938 0.5 10
  258.1036 1 20
  260.0822 1.2 24
  262.0964 1.6 32
  274.0982 1 20
  276.1088 1.6 32
  288.1104 0.5 10
//