ACCESSION: MSBNK-CASMI_2016-SM812701
RECORD_TITLE: N-phenyl-1-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 8127

CH$NAME: N-phenyl-1-naphthylamine
CH$NAME: N-phenylnaphthalen-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₃N
CH$EXACT_MASS: 219.10480
CH$SMILES: C1=CC=C(C=C1)NC2=CC=CC3=CC=CC=C32
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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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 12.812 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$SPLASH: splash10-00di-0390000000-920aae9c40e5d97a81b3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0387 C5H5+ 1 65.0386 1.33
  92.0494 C6H6N+ 1 92.0495 -0.41
  93.0572 C6H7N+ 1 93.0573 -0.66
  104.0494 C7H6N+ 1 104.0495 -1.1
  115.0542 C9H7+ 1 115.0542 -0.46
  124.0757 C7H10NO+ 1 124.0757 0.4
  127.0544 C10H7+ 1 127.0542 1.61
  128.062 C10H8+ 1 128.0621 -0.31
  142.0651 C10H8N+ 1 142.0651 -0.08
  143.0729 C10H9N+ 1 143.073 -0.35
  155.0603 C10H7N2+ 1 155.0604 -0.77
  178.0776 C14H10+ 1 178.0777 -0.43
  193.1012 C15H13+ 1 193.1012 0.28
  202.0779 C16H10+ 1 202.0777 0.9
  203.0855 C16H11+ 1 203.0855 -0.36
  204.0812 C15H10N+ 1 204.0808 1.84
  204.0933 C16H12+ 1 204.0934 -0.26
  205.0886 C15H11N+ 1 205.0886 -0.15
  218.0962 C16H12N+ 1 218.0964 -1.11
  219.1047 C16H13N+ 1 219.1043 2.27
  220.112 C16H14N+ 1 220.1121 -0.22
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  65.0387 4765222 5
  92.0494 54156268 59
  93.0572 12853127 14
  104.0494 990998 1
  115.0542 22286870 24
  124.0757 1661269 1
  127.0544 932252.1 1
  128.062 22658944 24
  142.0651 25905952 28
  143.0729 248257568 272
  155.0603 1032926.1 1
  178.0776 1790009.6 1
  193.1012 2243719.8 2
  202.0779 4547206.5 4
  203.0855 12793718 14
  204.0812 3371772.5 3
  204.0933 1130006.8 1
  205.0886 9240188 10
  218.0962 3215820.5 3
  219.1047 6596482.5 7
  220.112 911420352 999
//