ACCESSION: MSBNK-UFZ-WANA308325AF82PH
RECORD_TITLE: 2-Hydroxyquinoline; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: 2-Hydroxyquinoline
CH$NAME: 1H-quinolin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₇NO
CH$EXACT_MASS: 145.052763844
CH$SMILES: OC1=NC2=CC=CC=C2C=C1
CH$IUPAC: InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)
CH$LINK: CAS 59-31-4
CH$LINK: CHEBI 16365
CH$LINK: KEGG C06415
CH$LINK: PUBCHEM CID:6038
CH$LINK: INCHIKEY LISFMEBWQUVKPJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5816
CH$LINK: COMPTOX DTXSID1058769

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-160
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.023 min

MS$FOCUSED_ION: BASE_PEAK 240.1815
MS$FOCUSED_ION: PRECURSOR_M/Z 146.06
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1051414.62
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2

PK$SPLASH: splash10-004j-0900000000-2e18e125bf998a4bb392
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0385 C6H5+ 1 77.0386 -0.41
  91.0543 C7H7+ 1 91.0542 0.27
  95.0492 C6H7O+ 1 95.0491 0.32
  101.0386 C8H5+ 1 101.0386 0.3
  118.0652 C8H8N+ 1 118.0651 0.47
  128.0495 C9H6N+ 1 128.0495 -0.06
  146.06 C9H8NO+ 1 146.06 -0.04
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  77.0385 47443.5 10
  91.0543 37164.6 8
  95.0492 7507.6 1
  101.0386 27397 6
  118.0652 15831.1 3
  128.0495 4328072.5 999
  146.06 2955202.8 682
//