ACCESSION: MSBNK-BAFG-CSL23111014381
RECORD_TITLE: Inabenfide; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0udi-5930000000-afb6e82f7e73df31ae41
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  39.0221 0.4 22
  49.0065 1.4 79
  50.0141 7.9 448
  51.0221 7.3 414
  52.0182 1.7 96
  52.03 17 964
  53.0377 3.4 192
  63.0226 0.8 45
  65.0374 0.5 28
  74.0138 0.9 51
  75.022 1.7 96
  76.0172 0.4 22
  76.0297 0.5 28
  77.0379 2.7 153
  78.0324 2.3 130
  79.0405 17.6 999
  80.0483 8.4 476
  89.0375 1.3 73
  91.0527 0.5 28
  98.0135 0.8 45
  99.0215 1.4 79
  100.0283 0.5 28
  101.0373 0.9 51
  102.0463 0.7 39
  105.0431 1 56
  113.0378 1.1 62
  115.0533 2.9 164
  123.0232 0.6 34
  125.0379 2.1 119
  126.0456 3.7 210
  127.04 0.9 51
  127.0529 4 227
  128.0473 1.4 79
  129.0543 0.6 34
  137.0372 0.5 28
  139.0533 6.5 368
  140.0487 1.5 85
  140.0605 1 56
  141.0678 0.9 51
  149.0374 1.3 73
  150.0452 8 454
  151.0531 12.2 692
  152.0617 9.1 516
  153.0565 3.4 192
  154.0373 0.4 22
  154.0637 2 113
  155.0603 0.7 39
  162.0091 1.2 68
  162.0453 1.4 79
  163.0528 5.9 334
  164.061 3.5 198
  165.069 6.9 391
  166.0642 2.4 136
  167.072 4.3 244
  168.0787 0.7 39
  175.0413 0.7 39
  175.0516 0.6 34
  176.0483 0.8 45
  176.0591 1.4 79
  177.0563 6.5 368
  178.064 5.2 295
  179.0597 3.1 175
  179.0722 1.6 90
  180.066 0.5 28
  181.074 0.5 28
  187.0535 2.2 124
  188.0508 1 56
  188.0614 0.6 34
  189.0691 1.6 90
  190.0677 1.7 96
  199.0515 0.7 39
  200.0621 3.1 175
  201.0555 0.7 39
  201.0678 2.4 136
  202.0756 2.4 136
  203.0721 1.4 79
  204.0793 0.5 28
  206.0585 1.4 79
  211.0537 1.4 79
  212.0566 1.1 62
  213.0684 4.9 278
  214.0648 2.9 164
  215.0372 0.5 28
  215.084 1.8 102
  216.0796 1 56
  225.0626 0.5 28
  226.0655 1.6 90
  227.0729 2.9 164
  228.0791 2.4 136
  238.0643 2 113
  239.0708 1 56
  240.0793 3.4 192
  241.0885 2.1 119
  242.0939 0.5 28
  243.1024 0.4 22
  252.069 0.4 22
  253.0749 1.8 102
  254.0828 0.9 51
  255.0907 1.8 102
  266.0827 0.4 22
//