ACCESSION: MSBNK-Keio_Univ-KO003669
RECORD_TITLE: L-(-)-Phenylalanine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID P002

CH$NAME: Phe
CH$NAME: (S)-alpha-Amino-beta-phenylpropionic acid
CH$NAME: L-Phenylalanine
CH$NAME: L-(-)-Phenylalanine
CH$COMPOUND_CLASS: N/A
CH$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: CHEMPDB PHE
CH$LINK: KEGG C00079
CH$LINK: NIKKAJI J9.175H
CH$LINK: PUBCHEM CID:6140
CH$LINK: INCHIKEY COLNVLDHVKWLRT-QMMMGPOBSA-N
CH$LINK: COMPTOX DTXSID4040763

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 166
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-5900000000-99329db3f395a4f3d593
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  38.700 14851.5 1
  41.200 450495.5 12
  42.200 64356.5 2
  44.900 1262377.5 34
  52.700 34653.5 1
  57.400 24752.5 1
  59.100 356436.0 10
  64.900 113861.5 3
  66.200 108911.0 3
  72.800 1386140.0 37
  74.800 24752.5 1
  75.800 19802.0 1
  77.000 11529714.5 310
  77.800 103960.5 3
  79.000 4341588.5 117
  80.200 262376.5 7
  85.300 14851.5 1
  90.100 24752.5 1
  91.200 6321788.5 170
  93.000 3400993.5 91
  94.100 118812.0 3
  95.000 1183169.5 32
  102.000 777228.5 21
  102.900 37168354.0 999
  105.000 193069.5 5
  106.900 207921.0 6
  110.200 19802.0 1
  118.000 688119.5 18
  119.300 608911.5 16
  120.200 11336645.0 305
  121.000 103960.5 3
  131.300 94059.5 3
  148.600 29703.0 1
  148.900 118812.0 3
//