MassBank Record: SM803002



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

ACCESSION: SM803002
RECORD_TITLE: Benzo[a]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 8030

CH$NAME: Benzo[a]acridine CH$NAME: Benz[a]acridine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C17H11N CH$EXACT_MASS: 229.08915 CH$SMILES: C1=CC=C2C(C=CC3=NC4=CC=CC=C4C=C23)=C1 CH$IUPAC: InChI=1S/C17H11N/c1-3-7-14-12(5-1)9-10-17-15(14)11-13-6-2-4-8-16(13)18-17/h1-11H CH$LINK: CAS 225-11-6 CH$LINK: CHEBI 82397 CH$LINK: KEGG C19337 CH$LINK: PUBCHEM CID:9180 CH$LINK: INCHIKEY JEGZRTMZYUDVBF-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8825
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.927 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 230.0962 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$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 229.0881 C17H11N+ 1 229.0886 -2.33 230.0963 C17H12N+ 1 230.0964 -0.44 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 229.0881 1337680 2 230.0963 527507072 999 //