ACCESSION: MSBNK-BAFG-CSL23111014382
RECORD_TITLE: Inabenfide; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-00or-7970000000-44a9b502428c51301da3
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
  49.0064 1.1 24
  50.0143 5.1 115
  51.0221 4.4 99
  52.0176 0.7 15
  52.0299 14.3 323
  53.0379 3.9 88
  75.0224 0.6 13
  77.0373 1.2 27
  78.0325 2.2 49
  79.0408 44.1 999
  80.0486 25.4 575
  91.0542 0.7 15
  102.0327 0.5 11
  104.0477 0.6 13
  105.044 2 45
  108.043 0.6 13
  115.0531 2.7 61
  125.0383 0.9 20
  126.0452 1.1 24
  127.0529 2.6 58
  128.0475 1 22
  128.061 0.5 11
  129.0501 0.8 18
  130.0649 0.5 11
  139.0532 2.2 49
  140.0481 0.9 20
  140.0604 0.8 18
  141.0542 0.5 11
  141.0689 1.7 38
  150.0452 1.7 38
  151.0529 7.9 178
  152.0607 7.4 167
  153.0556 3.6 81
  154.0387 0.5 11
  154.0644 4.1 92
  155.0587 0.9 20
  162.0094 1.6 36
  163.0539 2.6 58
  164.0616 2.8 63
  165.0689 15.7 355
  166.064 2.6 58
  167.0715 8.6 194
  168.08 5.9 133
  169.088 1.3 29
  173.015 0.6 13
  176.0474 0.6 13
  176.058 1.1 24
  177.0565 5 113
  178.0646 10.6 240
  179.0711 10.7 242
  180.0662 2.8 63
  181.0747 3.5 79
  187.0519 0.7 15
  188.0259 2.1 47
  188.0624 0.5 11
  189.0349 0.8 18
  189.0633 2.4 54
  190.0647 1.6 36
  191.0711 0.6 13
  199.0296 0.7 15
  201.033 0.7 15
  201.0693 0.8 18
  202.076 2.8 63
  203.072 2.4 54
  204.079 0.6 13
  206.0591 8.6 194
  207.0656 1.2 27
  208.0627 0.5 11
  213.028 0.8 18
  213.0689 2.8 63
  214.0408 2.1 47
  214.0664 2.9 65
  215.0373 10.4 235
  215.0844 3.9 88
  216.0795 2.4 54
  217.0873 1.6 36
  227.0726 2 45
  228.08 3.7 83
  229.0884 1.9 43
  230.0948 3.1 70
  238.0647 2.1 47
  239.0704 0.7 15
  240.0803 4.5 101
  241.0878 6.9 156
  242.0937 4.7 106
  243.1036 4.2 95
  250.0397 0.7 15
  253.0745 0.8 18
  254.0814 0.8 18
  255.0916 8.3 188
  256.0998 4.4 99
  257.1071 2 45
  264.0556 1 22
  265.0744 0.8 18
  266.0832 1.6 36
  267.0905 0.7 15
  275.0475 0.8 18
  277.0605 0.8 18
  289.0512 2.4 54
  290.0613 1.2 27
  291.0685 3 67
//