ACCESSION: MSBNK-BAFG-CSL23111014385
RECORD_TITLE: Inabenfide; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-004i-7790000000-63d2c24f6f1729b0f0c9
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
  49.0062 0.7 12
  50.0147 3.5 63
  51.022 3.3 60
  52.0186 0.6 10
  52.0299 9.3 169
  53.038 4.1 74
  77.038 0.9 16
  78.0327 2.1 38
  79.0409 54.7 999
  80.0485 36.6 668
  105.0437 1.6 29
  108.0421 0.7 12
  115.0533 1.5 27
  127.053 1.8 32
  128.0611 0.9 16
  130.0635 0.6 10
  139.0526 1.3 23
  140.061 0.8 14
  141.0693 1.5 27
  150.0451 0.7 12
  151.0535 4.7 85
  152.0603 5.9 107
  153.0558 2 36
  154.064 4.9 89
  162.0091 1.4 25
  163.0524 1.5 27
  164.0606 2.6 47
  165.0688 12.7 231
  166.0647 2.4 43
  167.0722 7.8 142
  168.0794 9 164
  169.0873 4.2 76
  174.0095 0.6 10
  177.0563 2.5 45
  178.0646 7.9 144
  179.0716 16.9 308
  180.0677 2.9 52
  181.0752 6.1 111
  186.0202 0.5 9
  188.0248 2.5 45
  189.0662 1.7 31
  190.0649 1.8 32
  191.072 0.8 14
  199.0302 1.6 29
  200.0248 0.9 16
  201.0699 0.9 16
  202.0765 1.9 34
  203.072 2.3 42
  204.0816 0.9 16
  206.059 8.8 160
  207.0666 3.9 71
  208.0613 0.6 10
  213.0701 1.3 23
  214.0406 6.2 113
  214.0725 1.4 25
  215.0365 14.1 257
  215.083 3.7 67
  216.0435 0.9 16
  216.0805 3.4 62
  217.0864 1.9 34
  224.025 0.6 10
  226.0759 0.7 12
  227.0723 1.6 29
  228.0809 2.8 51
  229.0887 2.5 45
  230.0966 3.6 65
  238.0627 0.7 12
  239.0714 0.8 14
  240.08 4.4 80
  241.0894 5.6 102
  242.0943 4.7 85
  243.0305 0.9 16
  243.1037 8.2 149
  244.0394 2.5 45
  250.0423 0.9 16
  251.0516 0.8 14
  251.0712 0.7 12
  252.0561 1 18
  255.0918 6.4 116
  256.0987 6.1 111
  257.1068 4.9 89
  258.1148 0.9 16
  264.0564 1.9 34
  265.0677 0.6 10
  266.0838 1.2 21
  267.0917 2 36
  268.0969 1.5 27
  269.0821 0.6 10
  275.0486 1.3 23
  276.0513 1 18
  277.0506 0.6 10
  277.0658 1.4 25
  278.0714 2 36
  279.0817 0.8 14
  284.0937 1.8 32
  289.0529 1.2 21
  290.0587 1 18
  291.0678 5.9 107
//