ACCESSION: MSBNK-BAFG-CSL23111014383
RECORD_TITLE: Inabenfide; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0059-6390000000-483033540ba399c844c9
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
  50.0146 2.1 26
  51.0225 2.3 28
  52.0298 6 74
  53.0377 3.1 38
  77.0372 1 12
  78.0329 2.1 26
  79.0409 80.1 999
  80.0487 73.7 919
  105.0438 2.4 29
  108.043 1.1 13
  115.0523 0.9 11
  139.0532 1.3 16
  141.0679 1.2 14
  151.0534 2.8 34
  152.0476 1 12
  152.0604 2.1 26
  153.0556 1 12
  154.0636 3.3 41
  155.0725 0.9 11
  165.0692 10.5 130
  166.0039 1.1 13
  166.0642 2.4 29
  167.071 6.4 79
  168.0796 8.4 104
  169.0876 12.5 155
  178.0638 4.2 52
  179.0713 14.5 180
  180.0677 3.5 43
  181.0751 9.1 113
  187.0296 0.9 11
  188.0259 3 37
  189.0341 1 12
  189.0559 0.9 11
  190.0637 2.7 33
  191.0728 1.5 18
  199.0289 2.6 32
  200.025 1.7 21
  201.0327 1.6 19
  202.076 1.2 14
  203.0723 1.6 19
  206.0586 8.6 107
  207.0669 11.3 140
  208.0628 1.8 22
  213.0707 1 12
  214.0413 15.9 198
  215.0369 20.8 259
  215.0837 1.7 21
  216.0449 3.1 38
  216.0801 2.9 36
  217.0892 3.4 42
  219.066 2.3 28
  224.0255 0.9 11
  227.0498 0.9 11
  228.0806 1.5 18
  229.0873 3 37
  230.0959 5.7 71
  231.1008 1.7 21
  238.0396 1.1 13
  240.0806 4 49
  241.088 7.3 91
  242.0355 1.5 18
  242.0943 5 62
  243.0311 2.5 31
  243.1036 12.1 150
  244.0389 12.4 154
  244.1111 1.1 13
  250.0406 1.5 18
  251.0497 3.2 39
  251.0699 0.8 9
  252.0586 1.2 14
  253.067 1.9 23
  255.0911 3.7 46
  256.0989 6 74
  257.107 15.1 188
  258.1146 4 49
  264.0563 3.2 39
  265.0627 1.3 16
  266.077 3.9 48
  267.0913 2.1 26
  268.1 2 24
  269.0818 1 12
  275.0487 1.9 23
  276.0574 1.5 18
  277.0609 3.5 43
  278.0725 6.4 79
  279.0793 2.7 33
  284.0933 2.2 27
  285.1006 5.1 63
  286.1108 2.8 34
  289.0531 0.9 11
  290.0596 1.3 16
  291.0668 13.6 169
  292.0753 3.9 48
  320.0718 0.9 11
  321.0789 1.4 17
//