ACCESSION: MSBNK-CASMI_2016-SM828302
RECORD_TITLE: 10-Azabenzo[a]pyrene; 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 8283

CH$NAME: 10-Azabenzo[a]pyrene
CH$NAME: 10-Azabenzo(a)pyrene
CH$NAME: pyreno[1,2-b]pyridine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₁₁N
CH$EXACT_MASS: 253.08915
CH$SMILES: c1cnc2c(c1)cc1ccc3cccc4ccc2c1c34
CH$IUPAC: InChI=1S/C19H11N/c1-3-12-6-7-14-11-15-5-2-10-20-19(15)16-9-8-13(4-1)17(12)18(14)16/h1-11H
CH$LINK: CAS 189-92-4
CH$LINK: PUBCHEM CID:12435805
CH$LINK: INCHIKEY BYFIUFNRSNKODH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 19953113
CH$LINK: COMPTOX DTXSID10172282

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

MS$FOCUSED_ION: BASE_PEAK 254.0962
MS$FOCUSED_ION: PRECURSOR_M/Z 254.0964
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$SPLASH: splash10-0udi-0090000000-a0c6c86c533c7d614a48
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  226.0768 C18H10+ 1 226.0777 -4.21
  253.0886 C19H11N+ 1 253.0886 -0.08
  254.0964 C19H12N+ 1 254.0964 -0.18
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  226.0768 1403074 1
  253.0886 18249866 24
  254.0964 731748096 999
//