MassBank Record: BML80298

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3-(2-Naphthyl)-D-alanine; LC-APCI-QTOF; MS; NEGATIVE

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML80298
RECORD_TITLE: 3-(2-Naphthyl)-D-alanine; LC-APCI-QTOF; MS; NEGATIVE
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.477

CH$NAME: 3-(2-Naphthyl)-D-alanine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H13NO2
CH$EXACT_MASS: 215.09462899999999763167579658329486846923828125
CH$SMILES: C1=CC=C2C=C(C=CC2=C1)CC(C(=O)O)N
CH$IUPAC: InChI=1S/C13H13NO2/c14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8,14H2,(H,15,16)
CH$LINK: CAS 76985-09-6
CH$LINK: CHEMSPIDER 219298
CH$LINK: COMPTOX DTXSID50290595
CH$LINK: INCHIKEY JPZXHKDZASGCLU-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:250399

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-APCI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.526
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

PK$SPLASH: splash10-03di-0090000000-b741bcacd3397124e7c5
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  214.0873235 1633536 999
//