ACCESSION: MSBNK-Washington_State_Univ-BML01653
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 POSITIVE
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 3.475
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 153
MS$FOCUSED_ION: PRECURSOR_M/Z 216.1019
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0900000000-1907bfb662c27030c475
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  115.0538 41 6
  127.055 105 16
  128.0615 351 55
  129.0697 2315 362
  129.0985 57 9
  129.1177 39 6
  129.1747 24 4
  137.9467 21 3
  141.0717 83 13
  143.0848 933 146
  151.0548 46 7
  152.0624 253 40
  153.0697 6391 999
  153.0952 61 10
  153.1044 99 15
  153.1156 51 8
  153.1268 84 13
  153.1518 31 5
  153.1842 90 14
  153.227 22 3
  153.3954 24 4
  153.4853 21 3
  154.0701 30 5
  155.0853 98 15
  157.0645 867 136
  157.1043 34 5
  168.0794 32 5
  169.0869 26 4
  170.0959 2927 458
  170.1329 85 13
  170.1641 20 3
  170.2167 23 4
  181.0643 244 38
  199.0735 23 4
//