ACCESSION: MSBNK-LCSB-LU054304
RECORD_TITLE: 1,5-Naphthalenediamine; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
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 1313
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 1311
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 10364945.3125
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$SPLASH: splash10-0a4l-0900000000-c1a5eb0b933d44074898
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 -0.31
  91.0542 C7H7+ 1 91.0542 -0.65
  93.0573 C6H7N+ 1 93.0573 0.42
  115.0542 C9H7+ 1 115.0542 0.12
  117.0573 C8H7N+ 1 117.0573 -0.31
  118.0651 C8H8N+ 1 118.0651 -0.28
  128.0496 C9H6N+ 1 128.0495 0.92
  130.0653 C9H8N+ 1 130.0651 1.42
  132.0808 C9H10N+ 1 132.0808 0.17
  141.0574 C10H7N+ 1 141.0573 0.65
  142.0652 C10H8N+ 1 142.0651 0.55
  143.073 C10H9N+ 1 143.073 0.25
  158.0839 C10H10N2+ 1 158.0838 0.62
  159.0918 C10H11N2+ 1 159.0917 0.73
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  58.0651 2891.6 3
  91.0542 6360.4 7
  93.0573 16195.3 19
  115.0542 113734.4 134
  117.0573 13738.9 16
  118.0651 89200.3 105
  128.0496 4842.1 5
  130.0653 8601.1 10
  132.0808 107073.4 126
  141.0574 3912 4
  142.0652 135105.3 160
  143.073 450583.2 533
  158.0839 318175.8 376
  159.0918 843526.6 999
//