MassBank Record: MSBNK-UFZ-WANA026713D9F1PH
ACCESSION: MSBNK-UFZ-WANA026713D9F1PH
RECORD_TITLE: N-Phenyl-1-naphthylamine; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
CH$NAME: N-Phenyl-1-naphthylamine
CH$NAME: N-phenylnaphthalen-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H13N
CH$EXACT_MASS: 219.104799416
CH$SMILES: N(C1=CC=CC=C1)C1=CC=CC2=C1C=CC=C2
CH$IUPAC: InChI=1S/C16H13N/c1-2-9-14(10-3-1)17-16-12-6-8-13-7-4-5-11-15(13)16/h1-12,17H
CH$LINK: CAS
90-30-2
CH$LINK: CHEBI
34876
CH$LINK: KEGG
C14405
CH$LINK: PUBCHEM
CID:7013
CH$LINK: INCHIKEY
XQVWYOYUZDUNRW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
6746
CH$LINK: COMPTOX
DTXSID2025892
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.742 min
MS$FOCUSED_ION: BASE_PEAK 220.1122
MS$FOCUSED_ION: PRECURSOR_M/Z 220.1121
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 21759668
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-00dl-1590000000-226777b097aa7ab03055
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0383 C5H5+ 1 65.0386 -4.92
92.0493 C6H6N+ 1 92.0495 -1.77
93.0571 C6H7N+ 1 93.0573 -2.09
104.0491 C7H6N+ 1 104.0495 -3.7
115.054 C9H7+ 1 115.0542 -1.81
117.07 C9H9+ 1 117.0699 0.83
128.0618 C10H8+ 1 128.0621 -1.77
142.065 C10H8N+ 1 142.0651 -1.19
143.0727 C10H9N+ 1 143.073 -2.03
178.0776 C14H10+ 1 178.0777 -0.43
193.1008 C15H13+ 1 193.1012 -1.83
202.0772 C16H10+ 1 202.0777 -2.49
203.0852 C16H11+ 1 203.0855 -1.72
204.0805 C15H10N+ 1 204.0808 -1.53
204.0932 C16H12+ 1 204.0934 -0.95
205.0883 C15H11N+ 1 205.0886 -1.44
218.0965 C16H12N+ 1 218.0964 0.32
219.1048 C16H13N+ 1 219.1043 2.35
220.1116 C16H14N+ 1 220.1121 -2.09
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
65.0383 11277.7 3
92.0493 458737.7 124
93.0571 64214.3 17
104.0491 6102.4 1
115.054 106902.6 29
117.07 7412.2 2
128.0618 176920 48
142.065 301381.2 81
143.0727 1763868.1 479
178.0776 5654 1
193.1008 23292.3 6
202.0772 7975.3 2
203.0852 87490.5 23
204.0805 15765.2 4
204.0932 7704.9 2
205.0883 67482.9 18
218.0965 16551.7 4
219.1048 40108.1 10
220.1116 3678567 999
//