ACCESSION: MSBNK-Eawag-EQ309702
RECORD_TITLE: Naptalam; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3097

CH$NAME: Naptalam
CH$NAME: 2-(1-naphthylcarbamoyl)benzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₁₃NO₃
CH$EXACT_MASS: 291.08954
CH$SMILES: O=C(O)c1ccccc1C(=O)Nc3cccc2ccccc23
CH$IUPAC: InChI=1S/C18H13NO3/c20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h1-11H,(H,19,20)(H,21,22)
CH$LINK: CAS 132-66-1
CH$LINK: PUBCHEM CID:8594
CH$LINK: INCHIKEY JXTHEWSKYLZVJC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8275
CH$LINK: COMPTOX DTXSID6032437

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 292.0968
MS$FOCUSED_ION: PRECURSOR_M/Z 292.0968
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.9.6

PK$SPLASH: splash10-0007-0910000000-9db68c6152dc0d396fdb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -0.87
  121.0284 C7H5O2+ 1 121.0284 0.28
  143.0729 C10H9N+ 1 143.073 -0.42
  144.0808 C10H10N+ 1 144.0808 0.03
  145.0646 C10H9O+ 1 145.0648 -1.39
  149.0233 C8H5O3+ 1 149.0233 -0.14
  155.0601 C10H7N2+ 1 155.0604 -1.71
  167.0339 C8H7O4+ 1 167.0339 -0.09
  246.0909 C17H12NO+ 1 246.0913 -1.71
  256.0756 C18H10NO+ 1 256.0757 -0.43
  274.0861 C18H12NO2+ 1 274.0863 -0.49
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  65.0385 457768 1
  121.0284 769031.2 3
  143.0729 716826.7 3
  144.0808 232464389.8 999
  145.0646 568912.4 2
  149.0233 190958166.6 820
  155.0601 352734.6 1
  167.0339 1593062.1 6
  246.0909 1248937.3 5
  256.0756 11924736.9 51
  274.0861 50523894.6 217
//