ACCESSION: MSBNK-Athens_Univ-AU249204
RECORD_TITLE: 4-Hydroxyquinoline; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2019.04.08
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2492

CH$NAME: 4-Hydroxyquinoline
CH$NAME: 1H-quinolin-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₇NO
CH$EXACT_MASS: 145.0527638
CH$SMILES: OC1=CC=NC2=CC=CC=C12
CH$IUPAC: InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11)
CH$LINK: CAS 611-36-9
CH$LINK: CHEBI 15815
CH$LINK: KEGG C06343
CH$LINK: PUBCHEM CID:69141
CH$LINK: INCHIKEY PMZDQRJGMBOQBF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 62357
CH$LINK: COMPTOX DTXSID50209980

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.094 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 146.0595
MS$FOCUSED_ION: PRECURSOR_M/Z 146.06
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-00kb-0900000000-3b45a2166157706a1cca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0572 C8H7N+ 1 117.0573 -1.06
  118.0636 C8H8N+ 1 118.0651 -12.82
  128.0488 C9H6N+ 1 128.0495 -5.57
  146.0596 C9H8NO+ 1 146.06 -2.9
  147.0629 C8[13]CH8NO+ 1 147.0639 -6.8
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  117.0572 2788 633
  118.0636 744 168
  128.0488 864 196
  146.0596 4400 999
  147.0629 528 119
//