ACCESSION: MSBNK-CASMI_2016-SM800201
RECORD_TITLE: 1-Naphthylamine; 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 8002

CH$NAME: 1-Naphthylamine
CH$NAME: 1-Aminonaphthalene
CH$NAME: naphthalen-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₉N
CH$EXACT_MASS: 143.07350
CH$SMILES: NC1=CC=CC2=CC=CC=C12
CH$IUPAC: InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2
CH$LINK: CAS 134-32-7
CH$LINK: CHEBI 50450
CH$LINK: KEGG C14790
CH$LINK: PUBCHEM CID:8640
CH$LINK: INCHIKEY RUFPHBVGCFYCNW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8319
CH$LINK: COMPTOX DTXSID7020920

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

MS$FOCUSED_ION: BASE_PEAK 144.0806
MS$FOCUSED_ION: PRECURSOR_M/Z 144.0808
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$SPLASH: splash10-0006-0900000000-6d8b297b57b14448854b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  103.0542 C8H7+ 1 103.0542 -0.03
  115.054 C9H7+ 1 115.0542 -1.92
  117.0699 C9H9+ 1 117.0699 0.08
  127.0542 C10H7+ 1 127.0542 -0.13
  128.0622 C10H8+ 1 128.0621 1.24
  143.0729 C10H9N+ 1 143.073 -0.03
  144.0807 C10H10N+ 1 144.0808 -0.19
  155.0603 C10H7N2+ 1 155.0604 -0.18
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  103.0542 1141218.4 9
  115.054 166403.6 1
  117.0699 3448082 27
  127.0542 862684.3 6
  128.0622 286215.4 2
  143.0729 4144633.5 33
  144.0807 123814824 999
  155.0603 3488676.2 28
//