ACCESSION: MSBNK-NAIST-KNA00384
RECORD_TITLE: L-(-)-Phenylalanine; LC-ESI-ITFT; MS; POS
DATE: 2016.01.19 (Created 2009.11.18, 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 11.711643 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 166.086060

PK$SPLASH: splash10-014i-0900000000-8a71bb1f8424064d7caf
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  100.111848 206357.390625 3
  102.033553 165153.953125 2
  103.054040 185416.500000 3
  107.048863 41620.097656 1
  110.019746 378607.687500 6
  111.019815 36719.082031 1
  120.076558 42695.839844 1
  120.078546 99664.914063 1
  120.079292 102604.804688 2
  120.080535 7298460.000000 108
  120.082026 107186.101563 2
  120.082772 104746.812500 2
  120.084760 38750.039063 1
  121.083942 534731.500000 8
  123.055085 604976.687500 9
  131.048840 71130.492188 1
  149.022904 49911.050781 1
  149.059678 179390.453125 3
  158.002927 52469.214844 1
  163.133065 106869.617188 2
  165.467218 56622.007813 1
  165.875232 66194.335938 1
  165.974140 98257.773438 1
  166.015748 65371.652344 1
  166.042821 36928.964844 1
  166.048479 218065.125000 3
  166.051713 36608.378906 1
  166.054946 37189.203125 1
  166.057371 39402.750000 1
  166.061413 41948.195313 1
  166.066264 42486.367188 1
  166.067881 88772.242188 1
  166.069497 65455.449219 1
  166.071114 36555.054688 1
  166.071923 79576.218750 1
  166.073136 66728.078125 1
  166.074348 60543.667969 1
  166.075157 57418.113281 1
  166.075965 67557.789063 1
  166.079604 312433.968750 5
  166.082434 766458.812500 11
  166.086072 67452400.000000 999
  166.088498 953142.687500 14
  166.089711 793707.062500 12
  166.092945 318840.656250 5
  166.094563 73700.078125 1
  166.096180 115213.703125 2
  166.097393 37980.164063 1
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  166.101032 45320.195313 1
  166.102649 48728.250000 1
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  166.106693 42798.824219 1
  166.109928 43933.503906 1
  166.118825 35860.835938 1
  166.119634 44803.835938 1
  166.123273 213102.187500 3
  166.156442 67209.328125 1
  166.197713 102780.507813 2
  166.297314 74874.578125 1
  166.708405 57386.566406 1
  167.085525 73765.945313 1
  167.089196 6325578.500000 94
  167.091644 78022.156250 1
  167.092460 73872.531250 1
  168.089498 106614.476563 2
  168.091556 80516.195313 1
  171.148702 1227341.625000 18
  172.151599 54129.867188 1
  174.127150 560353.062500 8
  179.063200 91472.718750 1
  182.984796 222475.203125 3
  187.126060 243640.656250 4
  190.992536 92730.562500 1
  195.122110 177892.218750 3
  199.179842 173504.812500 3
  217.104082 152635.953125 2
  240.179785 106661.429688 2
  360.200177 74514.382813 1
  391.282894 827042.187500 12
  392.284786 75737.664063 1
  396.541304 38750.921875 1
  413.263556 51092.445313 1
  436.339497 79338.343750 1
  556.360786 270125.187500 4
  557.363553 67766.882813 1
//