MassBank Record: SM818002



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


ACCESSION: SM818002
RECORD_TITLE: Dibenz[a,j]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 8180

CH$NAME: Dibenz[a,j]acridine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C21H13N CH$EXACT_MASS: 279.10480 CH$SMILES: C1=CC=C2C(C=CC3=NC4=C(C=C23)C2=CC=CC=C2C=C4)=C1 CH$IUPAC: InChI=1S/C21H13N/c1-3-7-16-14(5-1)9-11-20-18(16)13-19-17-8-4-2-6-15(17)10-12-21(19)22-20/h1-13H CH$LINK: CAS 224-42-0 CH$LINK: CHEBI 82311 CH$LINK: KEGG C19220 CH$LINK: PUBCHEM CID:9177 CH$LINK: INCHIKEY ANUCHZVCBDOPOX-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8822
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 11.820 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 280.1118 MS$FOCUSED_ION: PRECURSOR_M/Z 280.1121 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$SPLASH: splash10-001i-0090000000-8e9b466eacca1e0ebd07 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 278.0961 C21H12N+ 1 278.0964 -1.23 279.1041 C21H13N+ 1 279.1043 -0.39 280.112 C21H14N+ 1 280.1121 -0.32 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 278.0961 278398.5 2 279.1041 601532.6 4 280.112 135579856 999 //