MassBank Record: MSBNK-Keio_Univ-KO001565
ACCESSION: MSBNK-Keio_Univ-KO001565
RECORD_TITLE: L-(-)-Phenylalanine; LC-ESI-QQ; MS2; CE:30 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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 164
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0f6x-9500000000-cc11290a37615f24e16e
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
42.000 148515.0 7
45.100 108911.0 5
64.800 59406.0 3
70.000 29703.0 1
71.900 5816837.5 266
77.100 475248.0 22
91.200 1059407.0 48
92.300 21881210.0 999
95.000 49505.0 2
103.000 14965361.5 683
115.700 29703.0 1
118.100 500000.5 23
118.400 153465.5 7
120.100 44554.5 2
146.500 262376.5 12
147.200 3069310.0 140
148.800 24752.5 1
163.900 222772.5 10
//