ACCESSION: MSBNK-CASMI_2016-SM830901
RECORD_TITLE: Dibenzo[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, 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 8309

CH$NAME: Dibenzo[a,j]acridine
CH$NAME: Dibenz[a,j]acridine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₁₃N
CH$EXACT_MASS: 279.10480
CH$SMILES: c1ccc2c(c1)ccc1nc3ccc4ccccc4c3cc21
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$LINK: CHEMSPIDER 8822
CH$LINK: COMPTOX DTXSID4059758

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 14.118 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 280.1119
MS$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$SPLASH: splash10-001i-0090000000-0023048bdea8911e0b8c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  278.0962 C21H12N+ 1 278.0964 -0.69
  279.1043 C21H13N+ 1 279.1043 0.05
  280.1123 C21H14N+ 1 280.1121 0.77
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  278.0962 2396208.8 2
  279.1043 5975319.5 6
  280.1123 929732032 999
//