ACCESSION: MSBNK-BAFG-CSL23111014389
RECORD_TITLE: Inabenfide; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0fb9-6950000000-529ff660cfdf61a0b44a
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  49.0068 1.2 35
  50.0142 5.6 166
  51.0222 6.2 184
  52.0177 1.2 35
  52.03 15.5 460
  53.0375 3.6 107
  75.0229 0.8 23
  77.0376 1.7 50
  78.0328 3 89
  79.0407 33.6 999
  80.0486 18.9 561
  89.0373 0.6 17
  91.0535 1 29
  99.0234 0.5 14
  101.0381 0.5 14
  104.0481 0.8 23
  105.0438 1.7 50
  108.0429 0.7 20
  115.0534 2.4 71
  125.0369 1.5 44
  126.0456 1.7 50
  127.0403 0.7 20
  127.0528 3.5 104
  128.0499 1 29
  128.0617 0.9 26
  137.0365 0.5 14
  138.0443 0.4 11
  139.0533 3.3 98
  140.0481 0.8 23
  140.06 0.9 26
  141.0682 1.8 53
  149.0391 0.8 23
  150.0453 3.1 92
  151.0536 12.1 359
  152.0607 9.4 279
  153.0567 5.3 157
  154.0638 3.1 92
  155.059 1.2 35
  162.0099 2.5 74
  163.0535 3.2 95
  164.0608 4.1 121
  165.0687 12.9 383
  166.0637 3.1 92
  167.0719 9.1 270
  168.0797 2.8 83
  169.0884 0.7 20
  175.0538 0.7 20
  176.0561 2.3 68
  177.0563 6.8 202
  178.0643 9.4 279
  179.0669 10.4 309
  180.0534 0.4 11
  180.0672 1.4 41
  181.0743 2 59
  186.0091 0.6 17
  187.0539 0.8 23
  188.0253 1.5 44
  188.0475 0.4 11
  189.0688 2.1 62
  190.0638 2.1 62
  199.0311 0.7 20
  200.0227 0.6 17
  200.0614 0.9 26
  201.0565 0.4 11
  201.0692 1.2 35
  202.0753 3.7 110
  203.072 2 59
  204.079 1.3 38
  206.059 5.5 163
  212.061 0.4 11
  213.0334 0.4 11
  213.0704 3.2 95
  214.0404 0.7 20
  214.0653 3 89
  215.0364 4.3 127
  215.0846 4.4 130
  216.0795 1.9 56
  217.0886 1.4 41
  226.0669 0.5 14
  227.0719 2.8 83
  228.0805 4 118
  229.0883 2 59
  230.0967 1.8 53
  238.0644 1.1 32
  239.0733 0.9 26
  240.0791 4.5 133
  241.0879 6 178
  242.0952 3.1 92
  243.1023 1.7 50
  251.051 0.6 17
  253.0749 1.1 32
  254.0824 1 29
  255.0913 7 208
  256.0984 1.9 56
  257.1068 0.9 26
  264.0612 0.7 20
  267.0882 0.4 11
  276.0552 0.8 23
  289.0513 1.8 53
  291.0675 1 29
//