ACCESSION: MSBNK-Eawag-EQ309755
RECORD_TITLE: Naptalam; LC-ESI-QFT; MS2; CE: 75; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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 7.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 290.0822
MS$FOCUSED_ION: PRECURSOR_M/Z 290.0823
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$SPLASH: splash10-0006-0910000000-0ae1be134de257ff4f4b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0554 C9H7- 1 115.0553 0.84
  140.0505 C10H6N- 1 140.0506 -0.16
  142.0661 C10H8N- 1 142.0662 -0.94
  143.0501 C10H7O- 1 143.0502 -0.69
  168.0454 C11H6NO- 1 168.0455 -0.52
  216.0819 C16H10N- 1 216.0819 -0.11
  218.0973 C16H12N- 1 218.0975 -1.07
  227.0739 C17H9N- 1 227.074 -0.61
  228.0815 C17H10N- 1 228.0819 -1.46
  244.0768 C17H10NO- 1 244.0768 0.01
  246.0923 C17H12NO- 1 246.0924 -0.6
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  115.0554 64164.1 3
  140.0505 98593.7 5
  142.0661 17184247.5 999
  143.0501 1703323.8 99
  168.0454 5272202 306
  216.0819 534281.1 31
  218.0973 257811.7 14
  227.0739 525466.5 30
  228.0815 421316.2 24
  244.0768 369493.6 21
  246.0923 1924553.9 111
//