ACCESSION: MSBNK-BAFG-CSL23111014386
RECORD_TITLE: Inabenfide; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-00e9-5196000000-4e5cc86d9b82c4103871
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  79.0407 29.4 155
  80.0487 141.1 747
  108.043 3.8 20
  166.0043 3.3 17
  167.0717 3.6 19
  168.0802 3.8 20
  169.0872 10.7 56
  179.072 2.5 13
  181.0751 4.4 23
  200.0255 2.2 11
  207.0669 6.6 34
  208.0626 2.8 14
  214.0414 40.9 216
  215.0366 14.4 76
  216.044 5.6 29
  231.1022 2 10
  241.0874 4.3 22
  242.0359 3.5 18
  243.0319 4.4 23
  243.103 6 31
  244.0393 37.4 198
  251.0491 2.5 13
  253.0636 2.8 14
  256.0997 2.9 15
  257.1063 13 68
  258.114 20.1 106
  264.0565 3.2 16
  266.0735 5.6 29
  268.0996 4.2 22
  269.0826 1.9 10
  276.0571 6.2 32
  277.0655 2.5 13
  278.0719 7.3 38
  279.0801 7.2 38
  285.1025 7.7 40
  286.1103 16.4 86
  291.0676 3.9 20
  292.0759 12.6 66
  293.0837 22.4 118
  294.0654 2.8 14
  303.0671 2.6 13
  305.0594 2.2 11
  320.0708 3.7 19
  320.1008 1.9 10
  321.0797 188.5 999
//