MassBank Record: MSBNK-Keio_Univ-KO003669
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
//
system version 2.2.6-SNAPSHOT