ACCESSION: MSBNK-BAFG-CSL23111015386
RECORD_TITLE: 2-(3-Hydroxyquinolin-2-yl)indene-1,3-dione; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-014r-1790000000-0a1447a303d13847d28c
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  65.0385 0.7 42
  77.0387 3 181
  89.0386 2.7 163
  90.0449 0.4 24
  91.0542 0.5 30
  101.0378 0.5 30
  103.0534 1.1 66
  105.0338 1.2 72
  115.0548 1.7 102
  116.049 2.2 133
  117.0585 0.4 24
  128.0497 0.9 54
  130.0647 3.5 211
  140.0498 0.7 42
  158.0601 1.1 66
  163.0534 1.6 96
  165.069 2.4 145
  176.061 0.7 42
  177.057 0.6 36
  178.0761 1.7 102
  179.0821 0.5 30
  187.0535 1.1 66
  188.0606 3.1 187
  189.0691 14.8 896
  190.0645 6.8 411
  191.0735 0.6 36
  201.0661 0.6 36
  204.0798 6.1 369
  205.09 1.2 72
  206.0968 0.5 30
  214.0645 9.4 569
  215.0719 9.6 581
  216.08 16.5 999
  217.0647 0.5 30
  217.0876 4.5 272
  232.0756 1.8 108
  233.0831 1.3 78
  243.0665 0.8 48
  244.0729 0.9 54
  245.0834 0.5 30
  246.0905 0.9 54
  272.0707 1.1 66
//