ACCESSION: MSBNK-LCSB-LU051606
RECORD_TITLE: 2-Naphthylamine; LC-ESI-QFT; MS2; CE: 90; 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 516
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 6328
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6323
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 2-Naphthylamine
CH$NAME: naphthalen-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₉N
CH$EXACT_MASS: 143.0735
CH$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$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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 12.165 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 144.0808
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5440202.125
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$SPLASH: splash10-00mo-0900000000-0e65133de03b4c418580
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.22
  63.0229 C5H3+ 1 63.0229 -0.91
  77.0384 C6H5+ 1 77.0386 -1.72
  91.0542 C7H7+ 1 91.0542 -0.07
  103.0542 C8H7+ 1 103.0542 0.07
  104.0493 C7H6N+ 1 104.0495 -1.63
  115.0542 C9H7+ 1 115.0542 -0.01
  116.0496 C8H6N+ 1 116.0495 0.7
  116.062 C9H8+ 1 116.0621 -0.64
  117.0699 C9H9+ 1 117.0699 -0.14
  126.0464 C10H6+ 1 126.0464 0.2
  127.0542 C10H7+ 1 127.0542 -0.02
  128.062 C10H8+ 1 128.0621 -0.29
  143.073 C10H9N+ 1 143.073 0.46
  144.0808 C10H10N+ 1 144.0808 0.37
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  53.0386 30892.5 38
  63.0229 2650.2 3
  77.0384 14725.9 18
  91.0542 66833 82
  103.0542 221596.2 272
  104.0493 2388.1 2
  115.0542 292753.9 360
  116.0496 5520.2 6
  116.062 77001.3 94
  117.0699 327905.3 403
  126.0464 89388.9 110
  127.0542 685661.4 844
  128.062 84556.1 104
  143.073 811197.1 999
  144.0808 398772.1 491
//