ACCESSION: MSBNK-NAIST-KNA00090
RECORD_TITLE: L-(-)-Phenylalanine; LC-ESI-ITFT; MS2; m/z:120.08; POS
DATE: 2016.01.19 (Created 2009.11.17, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA

CH$NAME: L-Phenylalanine
CH$NAME: (S)-alpha-Amino-beta-phenylpropionic acid
CH$NAME: L-(-)-Phenylalanine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₉H₁₁NO₂
CH$EXACT_MASS: 165.07898
CH$SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)O)N
CH$IUPAC: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
CH$LINK: CAS 63-91-2
CH$LINK: CHEBI 17295
CH$LINK: KEGG C00079
CH$LINK: KNAPSACK C00001386
CH$LINK: NIKKAJI J9.175H
CH$LINK: PUBCHEM CID:6140
CH$LINK: INCHIKEY COLNVLDHVKWLRT-QMMMGPOBSA-N
CH$LINK: COMPTOX DTXSID4040763

AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME TOSOH TSKgel ODS-100V 5um Part no. 21456
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.713922 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 92.995300
MS$FOCUSED_ION: PRECURSOR_M/Z 120.08

PK$SPLASH: splash10-0f6x-9600000000-b8320b3046aea4d76c6a
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  71.617027 6.966650 3
  73.940849 8.757041 4
  76.086723 5.298276 3
  78.958878 37.206051 18
  79.992661 31.404783 15
  87.994995 8.084702 4
  91.018173 210.602264 100
  92.995300 2108.734375 999
  93.868484 29.035480 14
  103.026581 1709.162964 810
  120.016846 135.184143 64
//