ACCESSION: MSBNK-NAIST-KNA00089
RECORD_TITLE: L-(-)-Phenylalanine; LC-ESI-ITFT; MS; 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$MASS_SPECTROMETRY: MS_TYPE MS
AC$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 11.703148 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 166.086243

PK$SPLASH: splash10-014i-0900000000-5f5b13d6becdc1eeedc2
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
  100.112037 123323.484375 2
  102.033748 153921.281250 3
  103.054040 149419.921875 3
  107.049072 56103.718750 1
  110.019964 258261.750000 5
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  120.078795 66201.007813 1
  120.080783 6912783.000000 125
  120.082274 47965.898438 1
  120.083020 65040.402344 1
  120.084511 45321.425781 1
  121.083942 476118.937500 9
  131.048840 103598.773438 2
  137.132609 32978.554688 1
  138.091257 27838.195313 1
  149.023248 119411.625000 2
  149.059678 214892.703125 4
  154.990433 45669.457031 1
  155.142891 31110.865234 1
  158.002927 121582.648438 2
  158.096379 42918.281250 1
  158.961625 87188.093750 2
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  165.467218 50286.796875 1
  165.881689 54702.933594 1
  165.974544 77565.492188 1
  166.017768 55236.359375 1
  166.048884 147497.484375 3
  166.050500 28532.525391 1
  166.052925 31001.224609 1
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  166.058180 37088.816406 1
  166.061817 39041.800781 1
  166.065455 41338.718750 1
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  166.069093 50184.296875 1
  166.070306 58989.035156 1
  166.072731 51138.535156 1
  166.074348 78005.531250 1
  166.076774 193478.562500 4
  166.078391 122077.679688 2
  166.079604 266521.500000 5
  166.082838 526700.000000 10
  166.084051 180307.781250 3
  166.086072 55047952.000000 999
  166.088902 387125.750000 7
  166.090115 466941.312500 8
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  166.123678 156683.687500 3
  166.154419 50923.542969 1
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  233.173966 32342.347656 1
  279.157671 36575.109375 1
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  391.284356 1540724.875000 28
  392.286254 234410.343750 4
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  436.341219 132494.375000 2
  437.343196 32541.019531 1
  556.363265 537080.812500 10
  557.366039 138787.078125 3
//