MassBank Record: SM811901



 Benz[c]acridine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM811901
RECORD_TITLE: Benz[c]acridine; 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 8119

CH$NAME: Benz[c]acridine CH$NAME: Benzo[c]acridine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C17H11N CH$EXACT_MASS: 229.08915 CH$SMILES: C1=CC=C2C(C=CC3=CC4=CC=CC=C4N=C23)=C1 CH$IUPAC: InChI=1S/C17H11N/c1-3-7-15-12(5-1)9-10-14-11-13-6-2-4-8-16(13)18-17(14)15/h1-11H CH$LINK: CAS 225-51-4 CH$LINK: CHEBI 82398 CH$LINK: KEGG C19338 CH$LINK: PUBCHEM CID:9181 CH$LINK: INCHIKEY OAPPEBNXKAKQGS-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8826
AC$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$CHROMATOGRAPHY: RETENTION_TIME 12.416 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 230.096 MS$FOCUSED_ION: PRECURSOR_M/Z 230.0964 MS$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-0090000000-9fa2db898b790967c2b3 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 229.0881 C17H11N+ 1 229.0886 -2.4 230.0963 C17H12N+ 1 230.0964 -0.51 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 229.0881 2767492.5 3 230.0963 794541120 999 //