ACCESSION: MSBNK-BAFG-CSL23111018104
RECORD_TITLE: Isopyrazam; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0fvr-4900000000-cd4781ad5955000f7492
PK$NUM_PEAK: 168
PK$PEAK: m/z int. rel.int.
  35.9992 0.6 24
  37.0076 2.6 104
  38.0152 2.9 116
  39.0232 12.2 491
  40.018 0.4 16
  41.0389 5.2 209
  42.0335 4.9 197
  43.029 1.6 64
  50.0148 3.8 153
  51.0041 1.9 76
  51.023 9.8 394
  52.0183 1 40
  52.0293 0.5 20
  53.0023 1.1 44
  53.0379 0.8 32
  55.0548 0.5 20
  57.0132 2.6 104
  59.9998 0.7 28
  61.0066 2.5 100
  62.0149 4.7 189
  63.0221 8.9 358
  64.0179 0.4 16
  65.0381 4.7 189
  67.0165 0.6 24
  67.0525 0.7 28
  68.0093 0.8 32
  69.0126 0.7 28
  70.0076 0.5 20
  70.994 0.4 16
  73.0059 1.4 56
  74.0148 8.2 330
  75.0077 0.9 36
  75.0224 11.8 475
  76.019 1.2 48
  76.0295 4.2 169
  77.019 0.7 28
  77.0378 21.1 849
  77.9975 0.5 20
  78.0338 1.1 44
  78.0461 3.5 140
  81.0117 0.8 32
  82.0274 0.7 28
  83.0281 1.1 44
  84.0241 0.7 28
  85.0065 1.4 56
  86.0141 3.1 124
  87.0219 4.9 197
  88.0159 2 80
  88.0293 3.2 128
  89.0378 14.9 600
  90.0333 0.4 16
  90.0429 0.9 36
  91.0527 2.7 108
  95.0261 0.4 16
  97.0066 0.4 16
  98.0141 4 161
  99.0084 0.7 28
  99.0217 6.3 253
  100.0178 2.1 84
  100.0288 1.6 64
  101.0377 5.4 217
  102.0317 1 40
  102.0461 9.3 374
  103.0395 0.7 28
  103.0523 1.4 56
  104.0507 0.6 24
  105.014 0.4 16
  106.0209 0.9 36
  107.0313 1.3 52
  108.0346 0.4 16
  109.039 1.2 48
  110.0116 0.5 20
  110.017 0.9 36
  111.0225 0.9 36
  112.018 0.6 24
  112.0296 0.6 24
  113.0371 9.5 382
  114.0384 6.3 253
  115.053 24.8 999
  116.0488 1.3 52
  117.0549 0.8 32
  119.0262 0.8 32
  120.0374 0.8 32
  122.0128 0.6 24
  123.0104 0.8 32
  123.0265 0.4 16
  124.0178 0.6 24
  124.0278 1.2 48
  125.0375 6.7 269
  126.0452 12 483
  127.053 14.6 588
  128.0608 13.3 535
  129.0429 2.3 92
  130.0637 1.2 48
  131.0284 1.3 52
  131.0698 0.5 20
  132.0267 1.1 44
  133.0456 1.2 48
  136.0235 0.4 16
  137.0369 3.7 149
  138.0383 4.9 197
  139.052 16.9 680
  140.0486 13.6 547
  141.0438 0.6 24
  141.0662 3.3 132
  142.0493 0.5 20
  142.0617 0.6 24
  143.073 0.4 16
  144.0392 0.6 24
  149.0376 2.2 88
  150.0446 12.2 491
  151.0528 14 563
  152.0589 14.5 584
  153.0502 3.6 145
  153.0594 2.4 96
  154.0378 0.7 28
  154.0635 3.6 145
  155.0305 0.7 28
  155.0584 2.6 104
  157.0406 1 40
  158.0356 0.8 32
  159.0346 0.6 24
  161.039 0.9 36
  162.0434 2.5 100
  163.0531 10.1 406
  164.0512 13.1 527
  165.063 6.8 273
  166.0628 4.5 181
  167.0712 3.4 136
  168.0652 0.8 32
  169.04 0.6 24
  170.0535 0.4 16
  174.0462 1 40
  175.0413 1.4 56
  175.0537 1.2 48
  176.0585 5.2 209
  177.0558 6.4 257
  178.064 5.9 237
  179.0586 5.6 225
  180.0542 1 40
  180.0783 0.8 32
  181.0717 0.5 20
  187.0523 1.5 60
  188.0498 2.1 84
  189.0585 5.2 209
  190.0619 6.6 265
  191.0662 5.7 229
  192.0703 2.9 116
  193.0667 1.4 56
  200.0571 0.9 36
  201.0571 1.8 72
  202.0654 2.9 116
  203.066 3.5 140
  204.0576 1 40
  204.0751 1.4 56
  204.0858 0.4 16
  205.077 1.7 68
  206.0667 0.8 32
  206.0833 0.5 20
  214.06 1 40
  215.0663 2 80
  216.0678 1 40
  216.084 0.9 36
  217.0827 0.7 28
  229.0678 0.5 20
  230.0717 0.4 16
  244.0795 0.5 20
  245.0923 0.4 16
//