MassBank Record: LU054306

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1,5-Naphthalenediamine; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+

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

ACCESSION: LU054306
RECORD_TITLE: 1,5-Naphthalenediamine; LC-ESI-QFT; MS2; CE: 90; 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 1306
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 1305

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 9057199.625
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$SPLASH: splash10-066u-0900000000-6e4103f6e1977c57680f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0543 C7H7+ 1 91.0542 0.44
  93.0573 C6H7N+ 1 93.0573 0.09
  97.0075 C8H+ 1 97.0073 2.16
  105.07 C8H9+ 1 105.0699 0.94
  115.0543 C9H7+ 1 115.0542 0.52
  116.0495 C8H6N+ 1 116.0495 0.44
  116.062 C9H8+ 1 116.0621 -0.24
  117.0574 C8H7N+ 1 117.0573 0.54
  118.0651 C8H8N+ 1 118.0651 -0.02
  130.0653 C9H8N+ 1 130.0651 1.19
  132.0808 C9H10N+ 1 132.0808 0.52
  140.0496 C10H6N+ 1 140.0495 0.63
  141.0573 C10H7N+ 1 141.0573 0.22
  142.0653 C10H8N+ 1 142.0651 1.31
  143.073 C10H9N+ 1 143.073 0.68
  157.0763 C10H9N2+ 1 157.076 1.57
  158.084 C10H10N2+ 1 158.0838 0.81
  159.0922 C10H11N2+ 1 159.0917 3.51
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  91.0543 13850.8 22
  93.0573 28441.2 45
  97.0075 2797 4
  105.07 9298 14
  115.0543 624212.9 999
  116.0495 12232.1 19
  116.062 34831.6 55
  117.0574 48065.1 76
  118.0651 63204 101
  130.0653 34699.5 55
  132.0808 54283.8 86
  140.0496 10161 16
  141.0573 47495.1 76
  142.0653 102806.9 164
  143.073 539451.8 863
  157.0763 14839 23
  158.084 409796.8 655
  159.0922 62659.6 100
//