ACCESSION: MSBNK-UFZ-UA002801
RECORD_TITLE: 2-Naphthalenamine, N-phenyl-; ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
DATE: 2014.06.24
AUTHORS: C. Gallampois (Umea), E. Schymanski (Eawag), W. Brack (UFZ)
LICENSE: CC BY
COPYRIGHT: Copyright (C) Eawag, 2014
PUBLICATION: Multi-criteria approach for tentative identification of polyaromatic river mutagens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 28

CH$NAME: 2-Naphthalenamine, N-phenyl-
CH$NAME: N-phenylnaphthalen-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₃N
CH$EXACT_MASS: 219.1048
CH$SMILES: c3c(Nc1ccccc1)cc2ccccc2c3
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$LINK: KEGG C14694
CH$LINK: PUBCHEM CID:8679
CH$LINK: INCHIKEY KEQFTVQCIQJIQW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8355
CH$LINK: COMPTOX DTXSID4021131

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT Direct infusion experiment
AC$CHROMATOGRAPHY: FLOW_RATE 5 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME N/A min
AC$CHROMATOGRAPHY: SOLVENT A methanol
AC$CHROMATOGRAPHY: SOLVENT B N/A

MS$FOCUSED_ION: BASE_PEAK 220.1121
MS$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 1.5.2.3

PK$SPLASH: splash10-00di-0390000000-9109067645222d654090
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -0.87
  92.0496 C6H6N+ 1 92.0495 1.46
  93.0575 C6H7N+ 1 93.0573 1.6
  104.0496 C7H6N+ 1 104.0495 1.1
  115.0543 C9H7+ 1 115.0542 0.99
  117.07 C9H9+ 1 117.0699 1.05
  128.0622 C10H8+ 1 128.0621 1.16
  142.0653 C10H8N+ 1 142.0651 1.51
  143.0731 C10H9N+ 1 143.073 0.97
  165.07 C13H9+ 1 165.0699 0.69
  167.0859 C13H11+ 1 167.0855 1.99
  178.078 C14H10+ 1 178.0777 1.84
  179.0859 C14H11+ 1 179.0855 1.86
  191.0732 C14H9N+ 1 191.073 1.3
  191.0857 C15H11+ 1 191.0855 1.01
  192.081 C14H10N+ 1 192.0808 1.27
  193.1014 C15H13+ 1 193.1012 1.31
  202.0779 C16H10+ 1 202.0777 1.13
  203.0858 C16H11+ 1 203.0855 1.54
  204.081 C15H10N+ 1 204.0808 1.25
  204.0936 C16H12+ 1 204.0934 1.36
  205.0888 C15H11N+ 1 205.0886 1.17
  217.0891 C16H11N+ 1 217.0886 2.12
  218.0967 C16H12N+ 1 218.0964 1.35
  220.1122 C16H14N+ 1 220.1121 0.34
  231.0921 C16H11N2+ 1 231.0917 1.88
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  65.0385 58291.6 2
  92.0496 1855749.7 72
  93.0575 28331.6 1
  104.0496 126302 4
  115.0543 1125276.3 43
  117.07 114642 4
  128.0622 940796.4 36
  142.0653 3739951.9 145
  143.0731 6964755.4 270
  165.07 27397.3 1
  167.0859 29294.8 1
  178.078 227032.1 8
  179.0859 203094 7
  191.0732 146843.8 5
  191.0857 97966.7 3
  192.081 56485.9 2
  193.1014 772548 30
  202.0779 156002.1 6
  203.0858 2975890.3 115
  204.081 873697.6 33
  204.0936 205165.7 7
  205.0888 6979077.2 271
  217.0891 433887.9 16
  218.0967 171430.7 6
  220.1122 25711932.1 999
  231.0921 52366.5 2
//