ACCESSION: MSBNK-BAFG-CSL23111018109
RECORD_TITLE: Isopyrazam; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0fvr-6900000000-6f685c5b19f1c63ab144
PK$NUM_PEAK: 149
PK$PEAK: m/z int. rel.int.
  30.9981 0.4 19
  35.9995 0.6 29
  37.0068 3.1 154
  38.0029 0.5 24
  38.0149 3.6 179
  39.023 11.5 574
  41.0387 2.8 139
  42.0343 3.7 184
  43.0291 1.1 54
  49.0066 0.6 29
  50.0146 4.9 244
  51.0038 1.6 79
  51.0223 7.2 359
  52.0199 1.1 54
  52.03 0.5 24
  53.0014 1.2 59
  53.0394 0.5 24
  57.0126 2.5 124
  59.9983 1 49
  61.006 3.5 174
  62.0147 4.7 234
  63.023 9.8 489
  64.0189 0.6 29
  65.0381 4.2 209
  67.0524 0.5 24
  68.004 0.8 39
  69.0146 0.9 44
  70.0083 0.4 19
  73.0061 1.6 79
  74.0142 9 449
  75.0104 0.7 34
  75.0224 12 599
  76.0184 1.1 54
  76.0298 3.8 189
  77.0378 16.4 819
  77.9985 0.5 24
  78.0462 2.6 129
  79.0541 0.4 19
  80.0113 0.5 24
  81.0107 1 49
  83.0304 0.4 19
  85.0065 1.2 59
  86.0144 4.1 204
  87.0227 3.5 174
  88.0155 1.6 79
  88.03 3 149
  89.0388 11.7 584
  90.0329 0.6 29
  90.043 0.7 34
  91.0537 1.8 89
  94.0201 0.6 29
  95.0274 0.5 24
  97.0058 0.5 24
  98.0137 4.3 214
  99.0215 7.6 379
  100.0183 2.1 104
  100.0286 1.4 69
  101.0375 3.6 179
  102.0453 7.6 379
  103.0512 0.8 39
  105.0134 0.6 29
  106.0205 0.5 24
  107.029 1.2 59
  109.0068 0.5 24
  109.0401 0.7 34
  110.0141 1.4 69
  111.0093 0.6 29
  111.0203 1.3 64
  112.0184 1.2 59
  112.0314 0.4 19
  113.0373 8.9 444
  114.0326 2.7 134
  114.0437 1.9 94
  115.0531 20 999
  116.0484 1.2 59
  117.0553 0.6 29
  120.0368 0.7 34
  122.0141 1.2 59
  123.02 1.7 84
  124.0187 0.8 39
  124.0286 0.9 44
  125.0376 5.8 289
  126.0443 9.8 489
  127.0525 9.3 464
  128.061 6.9 344
  129.0465 1.7 84
  130.0631 0.5 24
  131.0295 0.7 34
  132.0222 0.5 24
  133.0458 0.8 39
  136.0191 0.5 24
  137.0383 3.6 179
  138.0391 3.1 154
  139.0546 12.3 614
  140.0477 7.7 384
  141.0551 0.8 39
  141.0666 1.2 59
  142.0632 0.5 24
  144.0333 0.7 34
  145.0479 0.4 19
  147.0338 0.4 19
  149.037 2.3 114
  150.0461 11.2 559
  151.0532 9.2 459
  152.0584 9.9 494
  153.0427 0.5 24
  153.0573 2.1 104
  154.0383 0.9 44
  154.0639 1.7 84
  155.0251 0.8 39
  155.0577 1.1 54
  156.0241 0.7 34
  157.0444 0.6 29
  158.0372 0.5 24
  161.0348 0.5 24
  162.043 3.2 159
  163.0532 7.6 379
  164.0484 9 449
  165.0516 2 99
  165.0662 3.1 154
  166.0642 3.1 154
  167.0728 0.7 34
  174.0406 1.6 79
  175.0498 2.5 124
  176.0553 4.6 229
  177.0542 3.9 194
  178.0624 3.1 154
  179.0606 2.1 104
  180.0611 0.9 44
  181.037 0.4 19
  187.0518 1.7 84
  188.0525 3.1 154
  189.0551 1.5 74
  189.0687 1.1 54
  190.0638 3.8 189
  191.0699 2.8 139
  192.0692 1.8 89
  200.0576 0.6 29
  201.057 1.2 59
  202.0648 2 99
  203.0723 1.1 54
  204.0519 0.5 24
  204.071 0.7 34
  205.0736 0.6 29
  214.0655 1 49
  215.0663 1.1 54
  216.0702 2.1 104
  217.0678 0.5 24
  218.0746 0.4 19
//