ACCESSION: MSBNK-BAFG-CSL23111015389
RECORD_TITLE: 2-(3-Hydroxyquinolin-2-yl)indene-1,3-dione; LC-ESI-QTOF; MS2; 70 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$NAME: 2-(3-Hydroxyquinolin-2-yl)indene-1,3-dione
CH$COMPOUND_CLASS: Industrial_process; Personal_care_product; Pigment
CH$FORMULA: C₁₈H₁₁NO₃
CH$EXACT_MASS: 289.0739
CH$SMILES: C1=CC=C2C(=C1)C=C(C(=N2)C3C(=O)C4=CC=CC=C4C3=O)O
CH$IUPAC: InChI=1S/C18H11NO3/c20-14-9-10-5-1-4-8-13(10)19-16(14)15-17(21)11-6-2-3-7-12(11)18(15)22/h1-9,15,20H
CH$LINK: CAS 7576-65-0
CH$LINK: INCHIKEY FDTLQXNAPKJJAM-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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 14.718 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 290.0812
MS$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$SPLASH: splash10-029i-2970000000-50d676f2c1d7b78af9da
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  51.0236 0.9 64
  63.023 1 71
  65.0397 0.9 64
  77.0388 4.2 299
  89.0386 4 285
  91.0544 0.5 35
  103.0545 1.4 99
  113.0372 0.5 35
  115.0547 2.2 156
  116.049 1.2 85
  117.0578 0.6 42
  128.0496 1.3 92
  130.0649 2.6 185
  139.0536 1.1 78
  140.0499 1.3 92
  151.0581 0.5 35
  152.0611 0.6 42
  163.0537 3.2 228
  164.0631 0.4 28
  165.0692 1.5 107
  166.0641 0.4 28
  176.0622 0.8 57
  177.0593 1.5 107
  178.0766 1.7 121
  187.0544 2.9 206
  188.0611 5.5 392
  189.0688 11.9 849
  190.0637 6.3 449
  191.0738 0.5 35
  201.058 0.5 35
  203.0717 0.7 49
  204.0804 6.9 492
  213.0579 0.6 42
  214.0647 14 999
  215.0725 8.5 606
  216.0797 7.9 563
  217.0883 2.7 192
  232.0711 1.2 85
  243.0651 0.4 28
//