ACCESSION: MSBNK-UFZ-WANA1321237762PH
RECORD_TITLE: 1-Naphthylamine; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: 1-Naphthylamine
CH$NAME: naphthalen-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₉N
CH$EXACT_MASS: 143.073499288
CH$SMILES: NC1=C2C=CC=CC2=CC=C1
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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-155
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.534 min

MS$FOCUSED_ION: BASE_PEAK 144.0809
MS$FOCUSED_ION: PRECURSOR_M/Z 144.0808
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 22160560
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 3.11.2

PK$SPLASH: splash10-0006-0900000000-68c7b71d37cf106a4b8b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0541 C7H7+ 1 91.0542 -1.49
  103.0541 C8H7+ 1 103.0542 -1.56
  115.0541 C9H7+ 1 115.0542 -1.33
  116.0492 C8H6N+ 1 116.0495 -2.54
  116.0618 C9H8+ 1 116.0621 -1.84
  117.0697 C9H9+ 1 117.0699 -1.63
  127.054 C10H7+ 1 127.0542 -1.83
  128.0619 C10H8+ 1 128.0621 -1.52
  143.0729 C10H9N+ 1 143.073 -0.41
  144.0805 C10H10N+ 1 144.0808 -2.22
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  91.0541 18396.5 3
  103.0541 15134.4 3
  115.0541 96198.9 20
  116.0492 14192.1 3
  116.0618 9673.7 2
  117.0697 994565.7 214
  127.054 557641.1 120
  128.0619 165852.9 35
  143.0729 1713128.6 369
  144.0805 4626449 999
//