ACCESSION: MSBNK-BAFG-CSL23111015390
RECORD_TITLE: 2-(3-Hydroxyquinolin-2-yl)indene-1,3-dione; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-01p9-2930000000-9aaa53443b3d73d651ed
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  39.0235 0.5 58
  50.0161 0.6 69
  51.0236 1.7 197
  62.0153 0.5 58
  63.0234 2.7 313
  65.0388 0.9 104
  75.0232 0.9 104
  77.0391 4.8 557
  87.0227 0.5 58
  89.0385 5 580
  90.0486 0.4 46
  101.0388 0.5 58
  102.0464 0.8 92
  103.0534 2.3 267
  113.0373 0.8 92
  115.0542 1.3 151
  116.0504 0.7 81
  126.0466 0.4 46
  128.0509 1 116
  130.0652 1.4 162
  137.039 0.6 69
  138.0438 0.4 46
  139.0553 1.4 162
  140.0484 2.2 255
  150.047 1 116
  151.0547 1.3 151
  152.0655 0.7 81
  162.0459 0.7 81
  163.0536 5.6 650
  164.0513 2.2 255
  165.0699 1.5 174
  166.0637 0.6 69
  174.0481 0.5 58
  175.0527 0.5 58
  176.063 2.7 313
  177.0625 1.1 127
  178.0751 1 116
  186.0466 0.5 58
  187.054 8.6 999
  188.058 5.9 685
  189.0698 5.6 650
  190.0643 3 348
  201.0582 0.5 58
  202.0633 0.9 104
  203.0734 1.6 185
  204.0802 3.8 441
  212.0492 1.3 151
  213.0562 2.7 313
  214.0643 7.5 871
  215.0734 3.1 360
  216.0806 2 232
//