MassBank Record: SM817301



 Benzo[g]quinoline; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SM817301
RECORD_TITLE: Benzo[g]quinoline; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8173

CH$NAME: Benzo[g]quinoline CH$NAME: Benzo[h]chinolin CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C13H9N CH$EXACT_MASS: 179.07350 CH$SMILES: C1=CC2=CC3=CC=CN=C3C=C2C=C1 CH$IUPAC: InChI=1S/C13H9N/c1-2-5-11-9-13-12(6-3-7-14-13)8-10(11)4-1/h1-9H CH$LINK: CAS 39327-16-7 CH$LINK: PUBCHEM CID:520238 CH$LINK: INCHIKEY RFQDDXWZZVRLKO-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 453790
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 9.259 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 180.0805 MS$FOCUSED_ION: PRECURSOR_M/Z 180.0808 MS$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$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-001i-0900000000-2a7a3e4c6adc05dd0320 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 152.0616 C12H8+ 1 152.0621 -2.81 179.0722 C13H9N+ 1 179.073 -3.97 180.0806 C13H10N+ 1 180.0808 -1.21 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 152.0616 352697.2 1 179.0722 303714.1 1 180.0806 261354928 999 //