ACCESSION: MSBNK-LCSB-LU054305
RECORD_TITLE: 1,5-Naphthalenediamine; LC-ESI-QFT; MS2; CE: 75; 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 1302
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 1298
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 7587941.9375
MS$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$SPLASH: splash10-0aou-0900000000-6a515c650a160205d9e6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0651 C3H8N+ 1 58.0651 0.02
91.0544 C7H7+ 1 91.0542 1.44
93.0574 C6H7N+ 1 93.0573 0.83
97.0078 C8H+ 1 97.0073 5.7
105.0699 C8H9+ 1 105.0699 0.43
115.0543 C9H7+ 1 115.0542 0.38
116.0495 C8H6N+ 1 116.0495 0.24
116.062 C9H8+ 1 116.0621 -0.44
117.0573 C8H7N+ 1 117.0573 0.27
118.0651 C8H8N+ 1 118.0651 0.05
128.0496 C9H6N+ 1 128.0495 1.04
130.0652 C9H8N+ 1 130.0651 0.72
132.0809 C9H10N+ 1 132.0808 0.63
140.0495 C10H6N+ 1 140.0495 0.42
141.0574 C10H7N+ 1 141.0573 0.54
142.0653 C10H8N+ 1 142.0651 0.98
143.073 C10H9N+ 1 143.073 0.57
157.0763 C10H9N2+ 1 157.076 2.05
158.084 C10H10N2+ 1 158.0838 0.71
159.092 C10H11N2+ 1 159.0917 1.78
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
58.0651 2329.2 3
91.0544 10609.2 17
93.0574 28192.1 47
97.0078 2892.5 4
105.0699 4353.6 7
115.0543 383676.1 643
116.0495 6252.5 10
116.062 7013.7 11
117.0573 36233.4 60
118.0651 98468.7 165
128.0496 3078 5
130.0652 22351.8 37
132.0809 111735.9 187
140.0495 6692.4 11
141.0574 19634.1 32
142.0653 165873.3 278
143.073 595366.9 999
157.0763 4088.2 6
158.084 486383.3 816
159.092 283502.9 475
//