ACCESSION: MSBNK-BAFG-CSL23111014384
RECORD_TITLE: Inabenfide; 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$NAME: Inabenfide
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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 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$SPLASH: splash10-0udi-7920000000-8c3ed9d613e9bd599da9
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  39.0223 0.5 42
  49.0063 2.4 204
  50.0143 9.8 836
  51.0221 8.9 759
  52.0177 2.4 204
  52.0297 11.7 999
  53.0374 2.4 204
  61.0071 0.4 34
  62.0131 0.6 51
  63.0218 1.9 162
  65.0375 0.8 68
  74.0138 1.7 145
  75.022 2.4 204
  76.0306 1 85
  77.0374 2.6 222
  78.033 1.8 153
  79.0405 5.2 444
  80.0482 2.8 239
  86.0142 0.7 59
  87.0219 1 85
  88.0305 0.7 59
  89.0373 2.2 187
  98.014 1.5 128
  99.0081 0.5 42
  99.0215 1.7 145
  100.017 0.5 42
  100.0281 0.5 42
  101.0371 1 85
  102.0455 1.3 111
  113.0363 1.7 145
  115.053 2.8 239
  123.0215 0.6 51
  125.0381 2.4 204
  126.0449 3.5 298
  127.0392 1 85
  127.0515 1.5 128
  128.0555 1.1 93
  137.0362 1 85
  138.0448 0.5 42
  139.0532 6.5 555
  140.0472 1.2 102
  140.059 0.6 51
  149.0374 1.6 136
  150.0454 9.5 811
  151.0525 7.2 614
  152.0489 1.5 128
  152.0602 1.8 153
  153.057 1 85
  154.0625 0.6 51
  161.0366 0.9 76
  162.0443 1.2 102
  163.0532 5.3 452
  164.0605 2.8 239
  165.0687 2 170
  166.0639 1.4 119
  167.0734 0.7 59
  174.0439 1 85
  175.0452 1.6 136
  176.0478 1.1 93
  176.0603 0.9 76
  177.0563 3.7 315
  178.0637 1.7 145
  179.0588 1.6 136
  186.0457 1.1 93
  187.0535 3.3 281
  188.052 1.3 111
  198.0455 0.5 42
  199.0519 0.8 68
  200.0604 2.7 230
  201.0561 0.9 76
  201.0685 0.7 59
  202.0724 0.7 59
  204.055 0.4 34
  211.0535 1.8 153
  212.0503 1.7 145
  213.0674 3.4 290
  214.0666 1.4 119
  215.0811 0.5 42
  225.0563 1.1 93
  226.0657 1.3 111
  227.0727 1.9 162
  228.0786 1.1 93
  236.0556 0.4 34
  238.0623 1.1 93
  239.0708 0.5 42
  240.0801 1.8 153
  253.0752 0.8 68
//