ACCESSION: MSBNK-CASMI_2016-SM800802
RECORD_TITLE: 2-Aminoanthracene; 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 8008

CH$NAME: 2-Aminoanthracene
CH$NAME: anthracen-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₁N
CH$EXACT_MASS: 193.08915
CH$SMILES: NC1=CC2=CC3=CC=CC=C3C=C2C=C1
CH$IUPAC: InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2
CH$LINK: CAS 613-13-8
CH$LINK: CHEBI 34260
CH$LINK: KEGG C14417
CH$LINK: PUBCHEM CID:11937
CH$LINK: INCHIKEY YCSBALJAGZKWFF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 11443
CH$LINK: COMPTOX DTXSID2024458

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

MS$FOCUSED_ION: BASE_PEAK 194.0962
MS$FOCUSED_ION: PRECURSOR_M/Z 194.0964
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$SPLASH: splash10-0006-0900000000-4280672bafad5f57da4b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  128.062 C10H8+ 1 128.0621 -0.43
  152.0618 C12H8+ 1 152.0621 -1.6
  153.0698 C12H9+ 1 153.0699 -0.27
  165.0698 C13H9+ 1 165.0699 -0.74
  167.0855 C13H11+ 1 167.0855 -0.14
  176.062 C14H8+ 1 176.0621 -0.13
  177.0698 C14H9+ 1 177.0699 -0.28
  178.0777 C14H10+ 1 178.0777 -0.17
  181.0647 C13H9O+ 1 181.0648 -0.48
  193.0887 C14H11N+ 1 193.0886 0.37
  194.0963 C14H12N+ 1 194.0964 -0.55
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  128.062 537709.2 2
  152.0618 478966.3 2
  153.0698 5476341.5 27
  165.0698 502678.1 2
  167.0855 5107544.5 25
  176.062 850850.3 4
  177.0698 12522166 62
  178.0777 5571720.5 27
  181.0647 4349880.5 21
  193.0887 17775816 88
  194.0963 199939648 999
//