ACCESSION: MSBNK-Eawag-EQ309756
RECORD_TITLE: Naptalam; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-0006-0900000000-c1dd66bebbc1b7e16a4a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0349 C6H5O- 1 93.0346 3.03
  115.0553 C9H7- 1 115.0553 0.14
  140.0508 C10H6N- 1 140.0506 1.98
  142.0661 C10H8N- 1 142.0662 -1.15
  143.0501 C10H7O- 1 143.0502 -0.83
  168.0454 C11H6NO- 1 168.0455 -0.52
  216.0818 C16H10N- 1 216.0819 -0.48
  227.0741 C17H9N- 1 227.074 0.19
  244.0771 C17H10NO- 1 244.0768 1.08
  246.0924 C17H12NO- 1 246.0924 -0.15
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  93.0349 51242.6 4
  115.0553 59588 5
  140.0508 300521.9 26
  142.0661 11507419 999
  143.0501 1340368.5 116
  168.0454 2410257.5 209
  216.0818 531170.8 46
  227.0741 78172.7 6
  244.0771 187404.1 16
  246.0924 165651.3 14
//