ACCESSION: MSBNK-BAFG-CSL23111018105
RECORD_TITLE: Isopyrazam; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0ug0-8900000000-a5291ae63092235fb887
PK$NUM_PEAK: 129
PK$PEAK: m/z int. rel.int.
  30.998 0.6 42
  35.9995 0.9 63
  37.0072 3.8 269
  38.0021 0.6 42
  38.0148 3.6 255
  39.0227 10.5 743
  41.0384 1.7 120
  42.0339 3.9 276
  43.0289 0.8 56
  49.0066 1 70
  50.0153 5.4 382
  51.0047 2.2 155
  51.023 10 708
  52.0182 1 70
  52.0301 0.7 49
  53.0028 1.3 92
  53.0382 0.6 42
  57.013 2.4 170
  59.9992 0.7 49
  61.0065 3.9 276
  62.0144 6 425
  63.0221 10.6 751
  64.0188 0.7 49
  65.0387 4.7 333
  66.0205 0.4 28
  67.0522 0.4 28
  69.0133 0.6 42
  70.0098 0.6 42
  73.0075 2.2 155
  74.0143 12 850
  75.009 1 70
  75.0229 10.2 722
  76.018 1.4 99
  76.0305 3.3 233
  77.0085 0.8 56
  77.0383 14.1 999
  77.998 0.7 49
  78.0463 2.6 184
  81.0137 1.1 77
  83.0294 0.8 56
  85.0073 1.9 134
  86.0145 4.4 311
  87.0225 5.3 375
  88.0186 2.1 148
  88.0291 2.3 162
  89.0377 8.7 616
  90.0356 0.4 28
  91.0537 1.3 92
  97.0056 0.7 49
  98.0142 5.4 382
  99.0217 6.9 488
  100.0176 1.6 113
  100.0298 1.4 99
  101.0373 3.6 255
  102.0453 6.6 467
  103.0499 0.6 42
  105.0141 0.8 56
  107.0283 1 70
  109.006 0.7 49
  110.0138 1.1 77
  111.0104 0.5 35
  111.0213 1.3 92
  112.0198 1.1 77
  113.0376 7 495
  114.0331 2.4 170
  114.045 1.6 113
  115.0528 11.7 828
  116.0482 0.5 35
  117.0551 0.4 28
  122.0135 1.2 85
  123.0092 0.6 42
  123.0201 1 70
  124.0262 1.5 106
  125.0379 4 283
  126.045 7.4 524
  127.0511 6.4 453
  128.061 4.8 340
  129.0421 1.2 85
  132.0278 0.5 35
  137.0374 3.4 240
  138.0393 4.1 290
  139.0535 8.3 588
  140.0488 5.8 410
  141.0666 0.8 56
  142.0535 0.5 35
  144.033 0.5 35
  148.0297 0.5 35
  149.0394 1.9 134
  150.0456 11.4 807
  151.0525 8.7 616
  152.0566 6.4 453
  153.0511 1.9 134
  154.0611 0.8 56
  155.0286 0.6 42
  155.0575 1.1 77
  156.0209 0.7 49
  161.0372 1.3 92
  162.0444 2.1 148
  163.0532 7.1 503
  164.0478 8.5 602
  165.042 0.9 63
  165.0635 1.9 134
  166.0633 1.2 85
  167.0741 0.5 35
  174.0353 0.4 28
  174.0445 0.7 49
  175.0449 3 212
  176.0544 4.4 311
  177.0561 3.5 247
  178.0641 2.3 162
  179.0583 1.4 99
  184.0526 0.5 35
  187.0532 1.5 106
  188.0499 3.2 226
  189.0587 2.6 184
  190.0654 2.7 191
  191.0637 2.1 148
  192.064 0.5 35
  200.0561 0.7 49
  201.0481 0.6 42
  202.0603 0.8 56
  203.0657 1.2 85
  204.0526 0.8 56
  204.0757 0.5 35
  205.0719 0.6 42
  213.0572 0.5 35
  214.0653 1 70
  217.0613 0.5 35
  229.0802 0.5 35
//