ACCESSION: MSBNK-MSSJ-MSJ02576
RECORD_TITLE: Naptalam; LC-ESI-QTOF; MS; NEGATIVE
DATE: 2023.04.05
AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
LICENSE: CC BY
COPYRIGHT: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 23HP8017 to the Mass Spectrometry Society of Japan.

CH$NAME: Naptalam
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₈H₁₃NO₃
CH$EXACT_MASS: 291.089543
CH$SMILES: C1=CC=C2C(=C1)C=CC=C2NC(=O)C3=CC=CC=C3C(=O)O
CH$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: CHEMSPIDER 8275
CH$LINK: INCHIKEY JXTHEWSKYLZVJC-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:8594

AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, MA, USA) coupled to ExionLC AD (AB Sciex LLC, MA, USA).
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME AQ-C18HP 3 microm, 2.1 mm × 150 mm (GL Science, Tokyo, Japan).
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 8 min, 0/100 at 23 min, 0/100 at 30 min, 90/10 at 30.1 min, 90/10 at 40 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 microL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 28.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate

PK$SPLASH: splash10-0006-0090000000-e3b7e29b65d6c34ef50f
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  290.0823 133.1 999
  291.0857 28.0 210
  292.0883 3.4 26
//