ACCESSION: MSBNK-UFZ-UA002803
RECORD_TITLE: 2-Naphthalenamine, N-phenyl-; APCI-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: APCI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$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$SPLASH: splash10-00dl-0490000000-93130be26fed1df7b7f5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -1.64
  92.0495 C6H6N+ 1 92.0495 0.59
  93.0574 C6H7N+ 1 93.0573 0.96
  104.0495 C7H6N+ 1 104.0495 0.23
  115.0542 C9H7+ 1 115.0542 0.12
  117.0699 C9H9+ 1 117.0699 0.03
  128.0621 C10H8+ 1 128.0621 0.38
  142.0653 C10H8N+ 1 142.0651 0.95
  143.073 C10H9N+ 1 143.073 0.34
  165.07 C13H9+ 1 165.0699 0.99
  167.0857 C13H11+ 1 167.0855 1.16
  178.0779 C14H10+ 1 178.0777 1.11
  179.0857 C14H11+ 1 179.0855 1.25
  191.0732 C14H9N+ 1 191.073 1.3
  191.0857 C15H11+ 1 191.0855 1.12
  192.0811 C14H10N+ 1 192.0808 1.53
  193.1014 C15H13+ 1 193.1012 1.1
  202.0779 C16H10+ 1 202.0777 0.88
  203.0857 C16H11+ 1 203.0855 0.9
  204.0809 C15H10N+ 1 204.0808 0.66
  204.0935 C16H12+ 1 204.0934 0.92
  205.0887 C15H11N+ 1 205.0886 0.58
  217.0887 C16H11N+ 1 217.0886 0.36
  218.0964 C16H12N+ 1 218.0964 0.02
  219.1042 C16H13N+ 1 219.1043 -0.14
  220.1119 C16H14N+ 1 220.1121 -0.75
  231.0914 C16H11N2+ 1 231.0917 -1.15
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  65.0385 15656.6 1
  92.0495 595215.2 70
  93.0574 10989.5 1
  104.0495 54097.5 6
  115.0542 406606.4 47
  117.0699 47024.8 5
  128.0621 306208.6 36
  142.0653 1191018.3 140
  143.073 3198765.1 377
  165.07 11587.5 1
  167.0857 10344.5 1
  178.0779 71974.5 8
  179.0857 69338 8
  191.0732 38074.3 4
  191.0857 32955.5 3
  192.0811 13565.3 1
  193.1014 268430.5 31
  202.0779 55026.2 6
  203.0857 1076567.6 127
  204.0809 251254.6 29
  204.0935 74543.3 8
  205.0887 1761271.5 207
  217.0887 118856.5 14
  218.0964 65941.4 7
  219.1042 10822.3 1
  220.1119 8464291 999
  231.0914 18455.8 2
//