MassBank Record: MSBNK-Keio_Univ-KO003670
ACCESSION: MSBNK-Keio_Univ-KO003670
RECORD_TITLE: L-(-)-Phenylalanine; LC-ESI-QQ; MS2; CE:50 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 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 166
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0fb9-9300000000-e3023e2a20fe1c5fe987
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
40.900 178218.0 10
42.200 49505.0 3
43.200 94059.5 5
44.900 534654.0 31
50.600 59406.0 3
59.000 39604.0 2
65.000 430693.5 25
65.900 74257.5 4
73.200 123762.5 7
77.000 17425760.0 999
79.000 1683170.0 96
80.200 168317.0 10
91.000 4985153.5 286
92.400 69307.0 4
93.200 450495.5 26
95.100 1173268.5 67
101.900 747525.5 43
102.900 9896049.5 567
104.000 84158.5 5
105.100 79208.0 5
117.200 24752.5 1
118.200 410891.5 24
119.200 113861.5 7
120.200 500000.5 29
//
system version 2.2.6-SNAPSHOT