MassBank Record: MSBNK-Keio_Univ-KO003667
ACCESSION: MSBNK-Keio_Univ-KO003667
RECORD_TITLE: L-(-)-Phenylalanine; LC-ESI-QQ; MS2; CE:20 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 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 166
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00di-1900000000-3ba5964e151bb1d56188
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
41.200 69307.0 1
44.900 267327.0 2
57.300 118812.0 1
59.000 1242575.5 9
63.000 59406.0 1
73.100 25574283.0 185
74.900 89109.0 1
77.000 89109.0 1
79.300 257426.0 2
87.000 227723.0 2
89.000 450495.5 3
91.200 222772.5 2
93.000 742575.0 5
94.200 34653.5 1
98.900 59406.0 1
102.900 5044559.5 36
105.100 252475.5 2
105.900 257426.0 2
106.800 3752479.0 27
117.000 297030.0 2
118.300 89109.0 1
120.200 138079346.0 999
121.300 123762.5 1
131.200 3950499.0 29
148.000 202970.5 1
149.300 3732677.0 27
166.200 1995051.5 14
//
system version 2.2.6-SNAPSHOT