ACCESSION: MSBNK-Washington_State_Univ-BML01675
RECORD_TITLE: 3-(2-Naphthyl)-D-alanine; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-
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 0.471

CH$NAME: 3-(2-Naphthyl)-D-alanine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₁₃NO₂
CH$EXACT_MASS: 215.094629
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$LINK: PUBCHEM CID:250399
CH$LINK: INCHIKEY JPZXHKDZASGCLU-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50290595

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
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 3.443
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 214
MS$FOCUSED_ION: PRECURSOR_M/Z 214.0873
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03dj-0940000000-9c67442b715590d0ae7f
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  117.523 23 13
  133.9466 36 20
  141.0693 193 107
  141.1047 21 12
  153.0709 899 496
  168.0793 64 35
  170.0974 587 324
  170.1203 32 18
  176.9102 37 20
  197.061 1776 980
  197.1014 46 25
  197.126 31 17
  197.1892 22 12
  197.4559 28 15
  204.1495 40 22
  205.4465 79 44
  214.0859 1810 999
//