ACCESSION: MSBNK-BAFG-CSL23111015379
RECORD_TITLE: 2-(3-Hydroxyquinolin-2-yl)indene-1,3-dione; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0iki-9710000000-d9a25ef601b99b7cc011
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  39.0235 0.7 259
  49.0079 0.4 148
  50.0158 1.3 481
  51.0235 2.7 999
  61.0071 1.1 407
  62.0163 1.9 702
  63.0233 2.3 850
  74.0159 1.5 554
  75.0238 0.6 222
  76.0308 0.4 148
  77.0388 2 740
  85.0082 0.6 222
  86.0142 0.7 259
  87.0245 1.1 407
  89.0387 1.5 554
  98.0158 0.8 296
  102.048 0.8 296
  110.0156 0.8 296
  111.0234 0.7 259
  113.0393 0.7 259
  122.0152 0.4 148
  134.0145 0.4 148
  137.0401 0.7 259
  139.0541 0.5 185
  140.0477 0.5 185
  150.0455 1.4 518
  161.0375 1.1 407
  162.0484 0.5 185
  163.0545 0.8 296
  176.0615 0.7 259
  185.0388 1.1 407
  186.0448 1 370
  187.0552 2.2 814
  188.0514 0.8 296
  189.0618 0.4 148
  202.0636 0.4 148
  212.0491 1.7 628
  213.0544 0.5 185
//