ACCESSION: MSBNK-BAFG-CSL23111015381
RECORD_TITLE: 2-(3-Hydroxyquinolin-2-yl)indene-1,3-dione; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-01p9-2960000000-3b4ad586e9c8369bd5ac
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  39.0226 0.4 28
  50.0151 0.4 28
  51.0234 1.1 79
  63.0227 1.7 123
  65.039 1 72
  75.0223 0.4 28
  77.0386 4.3 311
  89.0383 4.9 354
  91.0552 0.5 36
  101.0366 0.5 36
  102.0457 0.4 28
  103.0537 2.5 180
  105.0367 0.6 43
  113.0377 0.7 50
  115.0542 2.1 152
  116.0488 1 72
  117.0564 0.5 36
  130.0654 2.2 159
  139.0531 1.8 130
  140.049 1.8 130
  150.0472 1 72
  151.0547 0.6 43
  152.0614 0.8 57
  162.0431 0.4 28
  163.054 4.5 325
  164.0507 1.8 130
  165.0696 1.2 86
  166.0641 0.5 36
  176.0615 1.1 79
  177.0678 1.2 86
  178.0761 1.1 79
  187.0527 6.1 441
  188.0612 6.3 456
  189.0684 9.1 658
  190.066 5.3 383
  201.0572 0.8 57
  203.074 1.5 108
  204.0805 6.9 499
  212.0515 0.6 43
  213.0548 2.2 159
  214.0648 13.8 999
  215.0727 5.5 398
  216.0808 5.2 376
  217.0883 1 72
  232.0743 1.6 115
//