ACCESSION: MSBNK-Eawag-EQ309704
RECORD_TITLE: Naptalam; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-0005-0910000000-f7785f552c8d0a2ed632
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -0.72
  93.0334 C6H5O+ 1 93.0335 -0.87
  95.0492 C6H7O+ 1 95.0491 0.72
  103.0542 C8H7+ 1 103.0542 -0.16
  105.0334 C7H5O+ 1 105.0335 -0.68
  111.044 C6H7O2+ 1 111.0441 -0.05
  115.0541 C9H7+ 1 115.0542 -0.84
  117.0698 C9H9+ 1 117.0699 -0.91
  121.0283 C7H5O2+ 1 121.0284 -0.54
  121.0395 C6H5N2O+ 1 121.0396 -1.07
  127.0541 C10H7+ 1 127.0542 -1
  128.0622 C10H8+ 1 128.0621 0.92
  130.0287 C8H4NO+ 1 130.0287 -0.08
  143.073 C10H9N+ 1 143.073 0.62
  144.0807 C10H10N+ 1 144.0808 -0.25
  145.0647 C10H9O+ 1 145.0648 -0.42
  149.0233 C8H5O3+ 1 149.0233 0.06
  155.0603 C10H7N2+ 1 155.0604 -0.67
  167.0338 C8H7O4+ 1 167.0339 -0.75
  196.0391 C12H6NO2+ 1 196.0393 -0.94
  201.0693 C16H9+ 1 201.0699 -2.92
  219.0807 C16H11O+ 1 219.0804 1.04
  227.0728 C17H9N+ 1 227.073 -0.66
  228.0807 C17H10N+ 1 228.0808 -0.33
  246.0913 C17H12NO+ 1 246.0913 -0.08
  256.0756 C18H10NO+ 1 256.0757 -0.39
  274.0861 C18H12NO2+ 1 274.0863 -0.38
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  65.0385 4807773.2 28
  93.0334 2856184.9 16
  95.0492 362209 2
  103.0542 1012578.2 5
  105.0334 1630043.3 9
  111.044 2151859.9 12
  115.0541 503008.1 2
  117.0698 4524864.4 26
  121.0283 24856481 146
  121.0395 3442008.6 20
  127.0541 1974748.5 11
  128.0622 358181.7 2
  130.0287 3413252.2 20
  143.073 6086932.5 35
  144.0807 137221549.6 811
  145.0647 15091634.1 89
  149.0233 169021510.9 999
  155.0603 8954034.7 52
  167.0338 1302134.7 7
  196.0391 236963.8 1
  201.0693 355925.2 2
  219.0807 600740.9 3
  227.0728 1358176 8
  228.0807 2186588.5 12
  246.0913 2991631.5 17
  256.0756 63600070 375
  274.0861 4951233.3 29
//