ACCESSION: MSBNK-BAFG-CSL23111014390
RECORD_TITLE: Inabenfide; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-003r-5290000000-8cdddba24bcae33bf67d
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  50.0145 1.3 12
  51.0223 1.4 13
  52.0295 3.8 35
  53.0379 2.7 25
  78.0329 1.8 17
  79.0408 66.3 627
  80.0487 105.5 999
  105.0323 1.2 11
  105.0439 1.6 15
  108.0426 2.3 21
  152.0611 1.3 12
  153.0615 1.3 12
  154.0647 3.3 31
  155.0717 1.2 11
  165.0689 5.2 49
  166.0041 4.1 38
  166.065 1.9 17
  167.072 5.3 50
  168.0801 4.7 44
  169.0879 18.3 173
  178.065 2.6 24
  179.0718 6 56
  180.0681 3 28
  181.0745 6.4 60
  188.025 2.7 25
  191.0716 1.2 11
  199.0311 1.8 17
  200.0248 2.7 25
  201.0332 2 18
  202.0398 1.2 11
  203.0713 1.1 10
  206.0593 4.2 39
  207.0676 15.6 147
  208.0624 2.9 27
  214.0415 25.7 243
  215.0367 20.7 196
  215.0847 1.1 10
  216.0441 6.1 57
  217.087 2.2 20
  219.0663 2.5 23
  226.0414 1.8 17
  229.0882 1.2 11
  230.0953 3.9 36
  231.1042 2.1 19
  238.0409 1.7 16
  240.0797 2.5 23
  241.0881 6.6 62
  242.0349 4.8 45
  242.0944 3.5 33
  243.032 3.5 33
  243.1037 11 104
  244.0393 32.2 304
  244.1102 1.4 13
  250.0405 2 18
  251.0488 3.8 35
  253.0639 1.7 16
  255.09 2.1 19
  256.099 4.5 42
  257.1072 17.7 167
  258.0916 1.4 13
  258.1148 10.4 98
  264.0566 4.5 42
  265.0615 1.2 11
  266.0729 5.8 54
  267.0899 2.8 26
  268.0995 3.1 29
  269.0837 1.9 17
  275.0478 1.1 10
  276.0551 4 37
  277.0643 3.2 30
  278.07 9.7 91
  279.0798 6.4 60
  284.0925 1.7 16
  285.1021 8.1 76
  286.1101 8.3 78
  291.068 12 113
  292.0751 10.6 100
  293.0847 6.1 57
  294.0653 1.2 11
  303.0674 1.9 17
  305.0561 2 18
  320.0711 3.1 29
  321.0778 17 160
//