ACCESSION: MSBNK-Washington_State_Univ-BML01685
RECORD_TITLE: 3-(2-Naphthyl)-D-alanine; LC-ESI-QTOF; MS2; CE 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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$FOCUSED_ION: BASE_PEAK 153
MS$FOCUSED_ION: PRECURSOR_M/Z 214.0873
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-0900000000-034334d3ae5c3df488c1
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  120.7705 69 53
  123.0392 29 22
  124.0684 20 15
  127.0528 96 74
  141.071 399 309
  153.0705 1291 999
  153.108 40 31
  153.6759 37 29
  168.079 187 145
  170.6675 20 15
  197.0601 459 355
  197.1046 21 16
  212.7703 22 17
//