MassBank Record: LU054303

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1,5-Naphthalenediamine; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: LU054303
RECORD_TITLE: 1,5-Naphthalenediamine; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 543
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 1321
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 1317

CH$NAME: 1,5-Naphthalenediamine
CH$NAME: naphthalene-1,5-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H10N2
CH$EXACT_MASS: 158.0844
CH$SMILES: NC1=CC=CC2=C(N)C=CC=C12
CH$IUPAC: InChI=1S/C10H10N2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H,11-12H2
CH$LINK: CAS 2243-62-1
CH$LINK: CHEBI 53003
CH$LINK: KEGG C19463
CH$LINK: PUBCHEM CID:16720
CH$LINK: INCHIKEY KQSABULTKYLFEV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 15851

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.581 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 159.0917
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7306039.0625
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 2.99.2

PK$SPLASH: splash10-0a4i-0900000000-69b5235a72c5c0f073d5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0652 C3H8N+ 1 58.0651 1.26
  91.0539 C7H7+ 1 91.0542 -3.17
  93.0574 C6H7N+ 1 93.0573 1.56
  115.0542 C9H7+ 1 115.0542 -0.41
  118.0651 C8H8N+ 1 118.0651 -0.21
  128.0494 C9H6N+ 1 128.0495 -0.87
  132.0807 C9H10N+ 1 132.0808 -0.41
  142.0652 C10H8N+ 1 142.0651 0.23
  143.073 C10H9N+ 1 143.073 0.25
  158.084 C10H10N2+ 1 158.0838 0.71
  159.0917 C10H11N2+ 1 159.0917 0.34
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  58.0652 1733.9 1
  91.0539 2220.1 1
  93.0574 2761.9 2
  115.0542 16034.5 11
  118.0651 26813.6 19
  128.0494 2061 1
  132.0807 36851.1 27
  142.0652 40403.4 29
  143.073 148795.3 110
  158.084 110732.9 82
  159.0917 1346481.8 999
//