ACCESSION: MSBNK-BAFG-CSL23111014380
RECORD_TITLE: Inabenfide; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0fb9-5940000000-1862fd43327e6dacb846
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  39.0215 0.4 13
  49.0067 1.2 40
  50.0145 7.4 249
  51.0221 7.8 263
  52.0185 1.4 47
  52.0301 19.6 661
  53.0379 3.5 118
  65.0367 0.4 13
  75.0223 1.1 37
  77.0377 2.3 77
  78.0331 3.2 108
  79.0409 29.6 999
  80.0487 14.1 475
  89.0374 0.9 30
  99.0215 0.8 27
  101.037 0.8 27
  102.0455 0.7 23
  104.0486 0.7 23
  105.0437 1.5 50
  113.0369 0.6 20
  115.0529 3.6 121
  125.0382 2.6 87
  126.0452 3 101
  127.0416 0.7 23
  127.0526 4.4 148
  128.0488 1.7 57
  128.0604 1.4 47
  129.0558 0.5 16
  130.0645 0.6 20
  138.0451 0.9 30
  139.0537 4.5 151
  140.0489 1.4 47
  140.0608 1.4 47
  141.0689 1.4 47
  149.0366 0.6 20
  150.0455 5.2 175
  151.0539 13.4 452
  152.0607 9.5 320
  153.0414 0.5 16
  153.0566 4.3 145
  154.0644 2.8 94
  155.0594 1.1 37
  161.0122 0.7 23
  162.0098 1.7 57
  163.0537 5.8 195
  164.0611 4.3 145
  165.0691 13.1 442
  166.0643 3 101
  167.0723 7.7 259
  168.0799 1.6 54
  173.0123 0.5 16
  174.0468 0.7 23
  175.0544 0.7 23
  176.0552 2.9 97
  177.0571 8.6 290
  178.0642 9 303
  179.0646 7.8 263
  180.067 1.6 54
  181.0752 0.9 30
  187.0548 1.1 37
  188.0243 1.3 43
  188.0477 0.6 20
  188.0634 1.2 40
  189.0688 2.8 94
  190.0642 1.8 60
  191.0695 0.6 20
  199.0293 0.4 13
  200.0623 2.1 70
  201.0549 0.6 20
  201.0699 2.4 80
  202.0751 4.1 138
  203.0728 1.4 47
  204.0568 0.8 27
  206.0602 3.3 111
  211.0559 0.7 23
  212.0604 0.5 16
  213.0699 5.1 172
  214.0659 3.3 111
  215.0362 2 67
  215.0847 3.2 108
  216.0809 1.4 47
  217.0851 0.8 27
  224.0611 0.7 23
  225.0566 1.6 54
  226.0656 1.1 37
  227.0736 3.3 111
  228.0807 4.5 151
  229.0867 1.6 54
  230.0936 0.9 30
  238.0647 2.9 97
  239.0736 1.2 40
  240.0807 4.7 158
  241.0877 3.7 124
  242.0963 1.7 57
  253.0748 1.6 54
  254.0834 1.3 43
  255.0924 5.2 175
  256.0981 0.6 20
  266.0854 0.5 16
  289.0515 2 67
//