ACCESSION: MSBNK-Eawag-EQ01107306
RECORD_TITLE: 2-Naphthylamine; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11073
CH$NAME: 2-Naphthylamine
CH$NAME: naphthalen-2-amine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H9N
CH$EXACT_MASS: 143.0734993
CH$SMILES: NC1=CC2=C(C=CC=C2)C=C1
CH$IUPAC: InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2
CH$LINK: CAS 91-59-8
CH$LINK: CHEBI 27878
CH$LINK: KEGG C02227
CH$LINK: PUBCHEM CID:7057
CH$LINK: INCHIKEY JBIJLHTVPXGSAM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6790
AC$INSTRUMENT: Exploris 240 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 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-168
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.261 min
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 3.15.1.1
PK$SPLASH: splash10-0006-0900000000-7c6cd24c948dfd5b912c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  103.0542 C8H7+ 1 103.0542 -0.58
  115.0541 C9H7+ 1 115.0542 -0.96
  117.0698 C9H9+ 1 117.0699 -0.3
  127.0542 C10H7+ 1 127.0542 -0.6
  128.0615 C10H8+ 1 128.0621 -4.22
  143.073 C10H9N+ 1 143.073 0.11
  144.0808 C10H10N+ 1 144.0808 0.13
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  103.0542 3896137.2 186
  115.0541 2013850 96
  117.0698 9595842 459
  127.0542 17016692 814
  128.0615 1248195.5 59
  143.073 16192023 774
  144.0808 20879536 999
//
