ACCESSION: MSBNK-Washington_State_Univ-BML01642
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 POSITIVE
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 3.475
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 170
MS$FOCUSED_ION: PRECURSOR_M/Z 216.1019
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0900000000-c16e09fdcaf5e307b7ed
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  128.0585 67 9
  129.0695 381 52
  143.0857 200 27
  151.0544 33 4
  152.0625 91 12
  153.0689 1578 214
  153.1049 54 7
  155.0866 77 10
  157.0643 2168 294
  157.0944 68 9
  157.1817 25 3
  170.0958 7372 999
  170.1323 225 30
  170.159 62 8
  170.1791 63 9
  170.2159 91 12
  170.2538 32 4
  170.2748 21 3
  170.4117 29 4
  171.0753 42 6
  181.0646 1533 208
  181.1018 46 6
  181.1235 25 3
  199.0743 896 121
  199.1143 43 6
  216.101 311 42
  216.1464 21 3
//