ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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$LINK: CHEMSPIDER 8828
CH$LINK: COMPTOX DTXSID3059761

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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
//