ACCESSION: MSBNK-Washington_State_Univ-BML01664
RECORD_TITLE: 3-(2-Naphthyl)-D-alanine; LC-ESI-QTOF; MS2; CE 40 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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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 3.475
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 152
MS$FOCUSED_ION: PRECURSOR_M/Z 216.1019
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0ufr-0900000000-b770f75ef104b9214e2d
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  101.0404 22 8
  102.0437 45 16
  102.0488 22 8
  115.0543 189 66
  126.0446 28 10
  127.0537 859 302
  127.0967 22 8
  128.0616 2439 856
  128.0846 25 9
  128.0933 60 21
  128.1128 54 19
  128.1671 32 11
  129.0692 924 324
  129.0934 25 9
  129.1029 25 9
  141.0692 338 119
  142.0732 20 7
  143.0704 36 13
  143.0853 96 34
  150.0475 72 25
  151.0537 491 172
  152.0621 2846 999
  152.0966 87 31
  152.1147 40 14
  152.1751 31 11
  153.0689 2178 765
  153.0984 21 7
  153.1081 23 8
  153.1229 39 14
  153.1822 25 9
  154.0689 67 24
  167.0756 21 7
  168.0821 93 33
  169.0897 23 8
//