MSBNK-CASMI_2016-SM818002.txt

ACCESSION: MSBNK-CASMI_2016-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, 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 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
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$CHROMATOGRAPHY: RETENTION_TIME 11.820 min
AC$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
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