MassBank Record: SM800201



 1-Naphthylamine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$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 //