ACCESSION: MSBNK-UFZ-UA006901
RECORD_TITLE: 6-Quinolinol; LC-ESI-QFT; MS2; CE: 61.67%; R=35000; [M+H]+
DATE: 2017.08.17
AUTHORS: Muz M, Kutsarova S, Krauss M, Schulze T, Brack W, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Muz M, Kutsarova S, Krauss M, Schulze T, Brack W (2017) Environ. Sci. Technol. 51:1830-1839, DOI:10.1021/acs.est.6b05468. Mutagenicity in surface waters - synergistic effects of carboline alkaloids and aromatic amines
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 69

CH$NAME: 6-Quinolinol
CH$NAME: 6-Hydroxyquinoline
CH$NAME: Quinolin-6-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₇NO
CH$EXACT_MASS: 145.0528
CH$SMILES: c1cc2cc(ccc2nc1)O
CH$IUPAC: InChI=1S/C9H7NO/c11-8-3-4-9-7(6-8)2-1-5-10-9/h1-6,11H
CH$LINK: CAS 580-16-5
CH$LINK: CHEBI 48994
CH$LINK: PUBCHEM CID:11374
CH$LINK: INCHIKEY OVYWMEWYEJLIER-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10896
CH$LINK: COMPTOX DTXSID40206726

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 61.67 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Accucore PhenylHexyl 2.6um, 3x150mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 3.2 min, 5/95 at 21 min, 5/95 at 41 min, 90/10 at 50 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.836 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 146.0598
MS$FOCUSED_ION: PRECURSOR_M/Z 146.06
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.5.0

PK$SPLASH: splash10-0002-0900000000-a701998f574423471050
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0542 C7H7+ 1 91.0542 -0.11
  117.0574 C8H7N+ 1 117.0573 0.57
  118.0652 C8H8N+ 1 118.0651 0.33
  128.0495 C9H6N+ 1 128.0495 0.14
  146.06 C9H8NO+ 1 146.06 -0.26
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  91.0542 4752788 79
  117.0574 3394020.5 57
  118.0652 8095327.5 136
  128.0495 835713.2 14
  146.06 59437108 999
//