ACCESSION: MSBNK-BAFG-CSL23111015378
RECORD_TITLE: 2-(3-Hydroxyquinolin-2-yl)indene-1,3-dione; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-00kf-0190000000-5705f76e9df5ea41e5e2
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  77.0385 2.3 70
  89.0384 0.7 21
  91.0542 0.4 12
  105.0329 5.1 156
  115.0543 1.2 36
  116.0484 1.5 45
  117.0562 1.1 33
  128.0481 0.7 21
  130.0656 0.6 18
  158.0601 0.9 27
  189.069 5.1 156
  190.063 2.5 76
  204.0814 2.3 70
  205.0894 1.4 42
  206.0954 2 61
  212.0324 0.5 15
  214.0634 1.1 33
  215.0726 2.9 88
  216.08 32.6 999
  217.0646 0.8 24
  217.0875 5.6 171
  218.0963 1.3 39
  232.0742 1.2 36
  233.0832 2.8 85
  234.0908 3.7 113
  243.0673 1.1 33
  244.0751 16 490
  245.083 1.5 45
  246.091 3.7 113
  260.0702 0.5 15
  261.0775 3.3 101
  262.0856 5 153
  272.07 22.1 677
  290.0804 31.5 965
//