ACCESSION: MSBNK-BAFG-CSL23111015383
RECORD_TITLE: 2-(3-Hydroxyquinolin-2-yl)indene-1,3-dione; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-01p9-4930000000-9d4df62850cd6d4ac271
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  39.0231 0.4 53
  50.0157 1.1 146
  51.0232 1.9 253
  62.016 0.8 106
  63.023 3.2 426
  65.0393 0.8 106
  75.0236 0.7 93
  76.0304 0.4 53
  77.0386 5 666
  87.0234 0.7 93
  89.0385 4.4 586
  90.0449 0.4 53
  98.0173 0.4 53
  102.0467 0.5 66
  103.0539 1.2 159
  113.0396 1.1 146
  115.0531 0.9 119
  126.0451 0.5 66
  128.0488 0.4 53
  129.0469 0.5 66
  130.0642 0.8 106
  137.0381 0.9 119
  139.0544 1 133
  140.0496 1.6 213
  149.0372 0.5 66
  150.0447 1.5 199
  151.0553 1.3 173
  152.0605 0.9 119
  161.0382 0.8 106
  162.0467 1.9 253
  163.0537 4.3 572
  164.0491 1.9 253
  165.0637 0.6 79
  175.0555 0.5 66
  176.0628 2.4 319
  177.0567 0.7 93
  178.0776 0.6 79
  186.0466 1.5 199
  187.055 7.5 999
  188.0494 2.9 386
  188.062 1.3 173
  189.0662 3.1 412
  190.0644 1.3 173
  201.0618 0.6 79
  202.0646 0.8 106
  203.0743 1.4 186
  204.0786 1.4 186
  212.0492 2.3 306
  213.0575 2.3 306
  214.0646 4.8 639
  215.0742 1.2 159
  216.0806 0.6 79
//