ACCESSION: MSBNK-BAFG-CSL23111014391
RECORD_TITLE: Inabenfide; 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$NAME: Inabenfide
CH$COMPOUND_CLASS:
CH$FORMULA: C₁₉H₁₅ClN₂O₂
CH$EXACT_MASS: 338.0822
CH$SMILES: C1=CC=C(C=C1)C(C2=C(C=CC(=C2)Cl)NC(=O)C3=CC=NC=C3)O
CH$IUPAC: InChI=1S/C19H15ClN2O2/c20-15-6-7-17(22-19(24)14-8-10-21-11-9-14)16(12-15)18(23)13-4-2-1-3-5-13/h1-12,18,23H,(H,22,24)
CH$LINK: CAS 82211-24-3
CH$LINK: INCHIKEY PFDCOZXELJAUTR-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 10.231 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 339.0895
MS$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$SPLASH: splash10-0udi-8910000000-0aef2ee727396f3a0dd4
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  39.0223 0.4 44
  49.0066 2 224
  50.0144 8.7 976
  51.0221 8.9 999
  52.0176 2.6 291
  52.0296 8.2 920
  53.0373 1.1 123
  61.0063 0.8 89
  62.0139 0.8 89
  63.0224 1.6 179
  65.0373 0.7 78
  74.0135 2 224
  75.0221 2.4 269
  76.017 0.6 67
  76.0289 1.1 123
  77.0374 1.8 202
  78.033 1.8 202
  79.0407 2.9 325
  80.0484 1.2 134
  86.0144 0.8 89
  87.0211 1.4 157
  89.0372 1.8 202
  98.014 2.6 291
  99.0212 2.3 258
  100.0168 0.5 56
  100.03 1.1 123
  101.0375 0.6 67
  102.045 1 112
  110.0138 0.6 67
  111.0221 0.9 101
  113.0369 1.7 190
  114.0449 0.5 56
  115.0528 1.8 202
  122.0139 0.7 78
  123.0218 0.7 78
  125.0379 1.1 123
  126.0455 2.8 314
  127.0406 1 112
  127.0512 1.2 134
  137.0381 0.9 101
  138.045 1 112
  139.0534 3.9 437
  140.0489 1 112
  140.0623 0.5 56
  149.0367 1.7 190
  150.0457 7.8 875
  151.0391 0.6 67
  151.0532 3 336
  152.0474 1.2 134
  152.0612 1.4 157
  161.0374 0.7 78
  162.0453 1 112
  163.0533 4.1 460
  164.0596 1.3 145
  165.0674 1 112
  166.0637 0.9 101
  167.071 0.4 44
  174.0447 1 112
  175.0451 1.2 134
  176.0482 0.9 101
  177.0555 1.8 202
  178.065 0.6 67
  179.0592 0.5 56
  186.046 0.8 89
  187.0536 2.3 258
  188.05 1.1 123
  189.0697 0.5 56
  198.0455 0.8 89
  199.0527 1.9 213
  200.0614 2.5 280
  211.0542 1.6 179
  212.0447 0.7 78
  212.0606 0.6 67
  213.0684 2.2 246
  214.0629 0.6 67
  225.0559 0.8 89
  226.0631 0.7 78
  227.0718 1.3 145
  236.0479 0.7 78
  238.0646 0.8 89
  240.0813 0.6 67
//