ACCESSION: MSBNK-BAFG-CSL23111018106
RECORD_TITLE: Isopyrazam; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0fbi-3900000000-5de3ee7d850f0523314f
PK$NUM_PEAK: 203
PK$PEAK: m/z int. rel.int.
  35.9996 0.5 15
  37.007 2.3 69
  38.015 3.7 111
  39.0231 12.9 387
  40.0178 0.4 12
  41.0389 6.3 189
  42.0339 7 210
  43.0289 2.9 87
  50.0151 2.7 81
  51.0036 1.2 36
  51.023 9.4 282
  52.0189 0.8 24
  52.0313 0.6 18
  53.0016 1.3 39
  53.0376 0.9 27
  54.0349 0.7 21
  55.0416 0.5 15
  55.0542 1.1 33
  57.0133 4.1 123
  59.9989 0.7 21
  61.0076 3.3 99
  62.0148 4.7 141
  63.0229 10.3 309
  64.0187 1.1 33
  65.0378 6 180
  66.0216 0.7 21
  66.0349 0.5 15
  67.0537 1 30
  68.0115 1 30
  69.0135 1.1 33
  70.0091 0.7 21
  70.0228 0.4 12
  70.9922 0.5 15
  73.0078 0.8 24
  74.0149 6.3 189
  75.0038 0.5 15
  75.0226 12 360
  76.0171 1.1 33
  76.0312 4.7 141
  77.0208 0.6 18
  77.0382 23.7 711
  77.995 0.8 24
  78.0331 1.1 33
  78.0458 3.9 117
  79.0544 0.8 24
  80.0136 0.5 15
  81.0144 0.8 24
  82.0274 1 30
  83.0281 1.6 48
  84.0255 1.2 36
  85.0059 0.9 27
  86.014 2.3 69
  87.0223 3.5 105
  88.0173 3.1 93
  88.0295 3.3 99
  89.0379 18.9 567
  90.0332 0.6 18
  90.0453 1.2 36
  91.028 0.6 18
  91.0542 3.3 99
  94.0204 0.5 15
  95.0279 0.5 15
  95.0592 0.5 15
  97.0089 0.8 24
  98.0149 3.7 111
  99.0074 0.5 15
  99.0228 5.6 168
  100.0218 3.6 108
  101.0383 9.8 294
  102.046 11.2 336
  103.04 0.5 15
  103.0525 1.7 51
  104.049 0.6 18
  105.0146 0.5 15
  105.045 0.7 21
  106.0208 0.5 15
  107.0293 1.9 57
  109.039 2.2 66
  110.0125 0.6 18
  111.0108 0.4 12
  111.0195 0.6 18
  111.0324 0.8 24
  112.0302 1.1 33
  113.0381 12.3 369
  114.0389 9.3 279
  115.0534 33.3 999
  116.0495 2.3 69
  117.0555 2 60
  117.0674 0.5 15
  118.0608 0.7 21
  119.028 0.4 12
  120.0362 1.2 36
  123.0214 1.3 39
  124.0301 0.5 15
  125.0389 8.1 243
  126.0449 13.1 393
  127.0531 23.7 711
  128.0599 21.3 639
  129.0444 3.3 99
  129.0673 0.7 21
  130.0381 1.1 33
  130.0637 1.7 51
  131.0326 2.7 81
  132.0227 0.6 18
  132.0344 0.6 18
  133.0437 1.6 48
  134.0336 0.6 18
  136.0291 0.6 18
  137.0384 3.4 102
  138.0429 4.6 138
  139.0534 20.9 627
  140.0487 18.8 564
  141.0669 8.8 264
  142.0574 2.2 66
  144.0353 0.4 12
  144.0428 0.7 21
  145.0422 1 30
  146.0468 1 30
  149.0376 2.5 75
  150.0454 12.6 378
  151.052 18.6 558
  152.0573 23.6 708
  153.0546 9.2 276
  154.0399 1.4 42
  154.0641 5.7 171
  155.0281 1.1 33
  155.0589 4.4 132
  156.0242 0.4 12
  157.0349 0.5 15
  157.0464 0.6 18
  157.0759 0.6 18
  158.0384 1 30
  158.0488 0.7 21
  159.0347 1.4 42
  162.0418 1.4 42
  163.0524 12.3 369
  164.05 14.4 432
  165.0636 10.2 306
  166.0619 8.7 261
  167.0458 0.5 15
  167.0724 6.5 195
  168.0638 1.1 33
  168.0811 0.7 21
  169.0405 1.2 36
  169.0718 0.5 15
  170.0351 0.4 12
  171.046 0.5 15
  172.0488 0.4 12
  172.0647 0.4 12
  173.0505 0.9 27
  174.0296 0.5 15
  174.0426 0.8 24
  175.0389 1.1 33
  175.0528 1.5 45
  176.0553 7 210
  177.0573 9.7 291
  178.064 10 300
  179.0595 10.6 318
  180.052 2.3 69
  180.0807 2.3 69
  181.0795 1.4 42
  182.0817 0.5 15
  183.0405 0.7 21
  187.0511 1.2 36
  188.0499 3.9 117
  189.0614 5.7 171
  190.0654 9.9 297
  191.0688 9.3 279
  192.0663 6.9 207
  193.0577 1.1 33
  193.0723 2.5 75
  194.0838 0.6 18
  196.0456 0.8 24
  200.0561 1.3 39
  201.0623 1.2 36
  202.0661 3.4 102
  203.069 4.7 141
  204.0546 1.8 54
  204.0823 3.8 114
  205.0747 4.2 126
  206.0737 3.5 105
  207.0801 0.9 27
  208.0547 0.5 15
  208.0827 0.4 12
  214.0618 0.9 27
  215.0662 2.1 63
  216.0713 2.8 84
  217.0791 2.6 78
  218.0759 0.8 24
  219.0812 1.1 33
  220.0647 0.4 12
  220.0841 1 30
  227.0766 0.5 15
  228.0717 1 30
  229.0767 0.7 21
  230.0707 1.4 42
  231.0824 0.8 24
  232.0815 1 30
  233.0608 1 30
  234.0672 0.5 15
  236.0829 0.6 18
  241.0845 0.4 12
  244.0744 0.5 15
//