ACCESSION: MSBNK-BAFG-CSL23111015384
RECORD_TITLE: 2-(3-Hydroxyquinolin-2-yl)indene-1,3-dione; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-01p9-5920000000-47a57915df74499361a7
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  39.0235 0.4 78
  49.0073 0.6 117
  50.0153 1.1 215
  51.0235 2.6 509
  61.0074 0.7 137
  62.0159 1.1 215
  63.0235 2.8 548
  65.0384 0.8 156
  74.0156 0.8 156
  75.0238 1.4 274
  76.0285 0.6 117
  77.039 3.4 666
  86.0167 0.5 97
  87.0228 1.5 293
  89.0392 2.6 509
  101.0394 0.5 97
  103.0545 0.7 137
  111.0225 0.7 137
  113.0394 1.4 274
  115.0546 0.8 156
  128.0495 0.5 97
  130.0647 0.5 97
  137.0371 1.2 235
  138.0426 0.5 97
  139.0545 0.8 156
  140.0492 0.8 156
  149.0364 0.6 117
  150.0463 1.9 372
  151.0549 0.8 156
  152.0634 0.6 117
  161.0382 1.4 274
  162.0468 1 195
  163.0535 3.2 626
  164.0481 0.6 117
  174.0488 0.4 78
  175.055 0.4 78
  176.0627 1.6 313
  177.0595 0.9 176
  185.0394 0.9 176
  186.045 2.6 509
  187.0538 5.1 999
  188.0498 2.6 509
  189.0711 0.6 117
  190.065 0.5 97
  202.0648 1 195
  203.0735 0.8 156
  204.081 0.5 97
  212.0491 2 391
  213.0564 2.1 411
  214.0641 1.9 372
//