MassBank Record: KNA00385



 L-(-)-Phenylalanine; LC-ESI-ITFT; MS2; m/z:120.08; POS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KNA00385
RECORD_TITLE: L-(-)-Phenylalanine; LC-ESI-ITFT; MS2; m/z:120.08; POS
DATE: 2016.01.19 (2009.11.18, 2011.08.03)
AUTHORS: Takahashi HGraduate School of Information Science, NAIST, Kanaya SGraduate School of Information Science, NAIST, Ogasawara NGraduate School of Information Science, NAIST, 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$SMILES: OC(=O)C([H])(N)Cc(c1)cccc1 CH$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 3379 CH$LINK: INCHIKEY COLNVLDHVKWLRT-QMMMGPOBSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 11.722312 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 93.058563 MS$FOCUSED_ION: PRECURSOR_M/Z 120.08
PK$SPLASH: splash10-0f6x-9800000000-e027ff6bb67ce55e80a5 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 74.205040 5.421755 3 78.934021 90.907379 43 79.895172 23.389585 11 90.977890 240.729019 114 93.058563 2117.141113 999 94.068619 71.970810 34 103.022263 1988.870483 938 104.154922 5.033186 2 108.028839 9.211476 4 120.025894 287.066559 135 //