ACCESSION: MSBNK-CASMI_2016-SM836601
RECORD_TITLE: N-Phenyl-2-naphthylamine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8366

CH$NAME: N-Phenyl-2-naphthylamine
CH$NAME: N-Phenylnaphthalen-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₃N
CH$EXACT_MASS: 219.10480
CH$SMILES: N(C1=CC=CC=C1)C1=CC2=CC=CC=C2C=C1
CH$IUPAC: InChI=1S/C16H13N/c1-2-8-15(9-3-1)17-16-11-10-13-6-4-5-7-14(13)12-16/h1-12,17H
CH$LINK: CAS 135-88-6
CH$LINK: CHEBI 34877
CH$LINK: KEGG C14694
CH$LINK: PUBCHEM CID:8679
CH$LINK: INCHIKEY KEQFTVQCIQJIQW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8355
CH$LINK: COMPTOX DTXSID4021131

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.814 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 220.1117
MS$FOCUSED_ION: PRECURSOR_M/Z 220.1121
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-00di-0390000000-92378018db10ff7f51f3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0387 C5H5+ 1 65.0386 1.33
  92.0495 C6H6N+ 1 92.0495 -0.24
  93.0573 C6H7N+ 1 93.0573 -0.25
  104.0495 C7H6N+ 1 104.0495 -0.15
  115.0542 C9H7+ 1 115.0542 -0.26
  124.0756 C7H10NO+ 1 124.0757 -0.4
  128.062 C10H8+ 1 128.0621 -0.31
  142.0651 C10H8N+ 1 142.0651 -0.08
  143.0729 C10H9N+ 1 143.073 -0.25
  178.0776 C14H10+ 1 178.0777 -0.43
  193.1019 C15H13+ 1 193.1012 3.52
  202.0777 C16H10+ 1 202.0777 0.07
  203.0854 C16H11+ 1 203.0855 -0.51
  204.0811 C15H10N+ 1 204.0808 1.62
  204.093 C16H12+ 1 204.0934 -1.53
  205.0887 C15H11N+ 1 205.0886 0.37
  218.0961 C16H12N+ 1 218.0964 -1.53
  219.1051 C16H13N+ 1 219.1043 3.66
  220.112 C16H14N+ 1 220.1121 -0.15
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  65.0387 994999.5 5
  92.0495 10826245 63
  93.0573 2590309 15
  104.0495 269800.8 1
  115.0542 4424522 25
  124.0756 241457 1
  128.062 4734053.5 27
  142.0651 5348327.5 31
  143.0729 49743932 289
  178.0776 387993 2
  193.1019 415011.8 2
  202.0777 714216.1 4
  203.0854 2573811 14
  204.0811 759271.1 4
  204.093 297732.7 1
  205.0887 1631567.5 9
  218.0961 481656.5 2
  219.1051 1228454.5 7
  220.112 171591408 999
//