MassBank Record: SM826701



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

ACCESSION: SM826701
RECORD_TITLE: Dibenz[a,h]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 8267

CH$NAME: Dibenz[a,h]acridine CH$NAME: Dibenzo[a,h]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=CC5=CC=CC=C45)C=C23)=C1 CH$IUPAC: InChI=1S/C21H13N/c1-3-7-17-14(5-1)11-12-20-19(17)13-16-10-9-15-6-2-4-8-18(15)21(16)22-20/h1-13H CH$LINK: CAS 226-36-8 CH$LINK: CHEBI 82310 CH$LINK: KEGG C19219 CH$LINK: PUBCHEM CID:9183 CH$LINK: INCHIKEY JNCSIWAONQTVCF-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8828
AC$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$CHROMATOGRAPHY: RETENTION_TIME 14.107 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 331.1899 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-0090000000-4a3e47f756c6192f1bc1 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 278.0958 C21H12N+ 1 278.0964 -2.22 279.1039 C21H13N+ 1 279.1043 -1.27 280.1119 C21H14N+ 1 280.1121 -0.64 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 278.0958 58369.1 1 279.1039 140571.5 4 280.1119 31494338 999 //