ACCESSION: MSBNK-BAFG-CSL23111014395
RECORD_TITLE: Inabenfide; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0udi-9610000000-fa34a8b39c5c76647c73
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  39.023 0.8 78
  49.0065 1.9 186
  50.0143 10.2 999
  51.0221 9 881
  52.0181 3.2 313
  52.0298 7.7 754
  53.0377 1.2 117
  61.0059 0.8 78
  62.0142 1 97
  63.022 1.8 176
  65.0374 0.9 88
  74.0141 2.5 244
  75.0219 2.6 254
  76.03 1.2 117
  77.0377 2.2 215
  78.0323 1.2 117
  79.0405 2.3 225
  80.0484 1.1 107
  86.0138 1.1 107
  87.0215 1.3 127
  88.0298 0.5 48
  89.0377 1.8 176
  98.0143 3.3 323
  99.0217 2.5 244
  100.03 0.8 78
  101.0363 0.8 78
  102.0452 1.1 107
  110.0145 0.9 88
  111.0217 0.7 68
  113.0367 1.4 137
  115.0534 1.8 176
  122.0129 0.7 68
  123.0215 0.4 39
  125.0368 1.2 117
  126.0453 2 195
  127.0404 0.5 48
  137.0377 0.8 78
  139.0524 2.6 254
  140.0483 0.7 68
  149.0375 1.4 137
  150.0455 5.9 577
  151.0525 2.6 254
  152.0488 0.6 58
  152.0601 0.8 78
  161.0376 0.9 88
  162.0449 1.4 137
  163.0532 2.8 274
  164.06 0.8 78
  174.0447 0.5 48
  175.0409 0.7 68
  176.0499 0.8 78
  177.057 1.6 156
  179.0549 0.5 48
  186.0491 0.6 58
  187.0523 1.8 176
  188.0489 1.2 117
  189.07 0.7 68
  198.0459 1 97
  199.0526 1.1 107
  200.059 1.2 117
  201.0697 0.4 39
  204.0551 0.4 39
  211.0524 0.9 88
  212.0489 1.1 107
  213.0681 1.2 117
  225.056 1.2 117
  226.062 1.3 127
  236.049 0.5 48
  238.0639 0.9 88
//