ACCESSION: MSBNK-KWR-KW100403
RECORD_TITLE: 2-methylquinolin-8-ol; LC-ESI-ITFT; MS2; CE: 35 eV; R=30000; [M+H]+
DATE: 2017.03.12
AUTHORS: Erik Emke, Andrea Brunner, KWR
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017 KWR watercycle research institute
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1004

CH$NAME: 2-methylquinolin-8-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₉NO
CH$EXACT_MASS: 159.0684
CH$SMILES: Cc1ccc2cccc(O)c2n1
CH$IUPAC: InChI=1S/C10H9NO/c1-7-5-6-8-3-2-4-9(12)10(8)11-7/h2-6,12H,1H3
CH$LINK: CAS 826-81-3
CH$LINK: PUBCHEM CID:13224
CH$LINK: INCHIKEY NBYLBWHHTUWMER-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 12669
CH$LINK: COMPTOX DTXSID3061184

AC$INSTRUMENT: Orbitrap Classic, Thermo Scientific
AC$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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV FT-MS II
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x150mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 0/100 at 40 min, 0/100 at 45 min, 95/5 at 47 min, 95/5 at 52 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.017 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05% formic acid

MS$FOCUSED_ION: BASE_PEAK 160.0755
MS$FOCUSED_ION: PRECURSOR_M/Z 160.0757
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.0

PK$SPLASH: splash10-03di-0900000000-7e2f825fa847b91497e7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  132.0807 C9H10N+ 1 132.0808 -0.43
  160.0755 C10H10NO+ 1 160.0757 -1.19
  173.0714 C10H9N2O+ 1 173.0709 2.9
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  132.0807 42211.1 45
  160.0755 925266.2 999
  173.0714 26399.7 28
//