MassBank Record: MSBNK-Keio_Univ-KO002202
ACCESSION: MSBNK-Keio_Univ-KO002202
RECORD_TITLE: N-Acetylphenylalanine; 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 A067
CH$NAME: N-Acetylphenylalanine
CH$NAME: N-Acetyl-L-phenylalanine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H13NO3
CH$EXACT_MASS: 207.08954
CH$SMILES: CC(=O)N[C@H](C(O)=O)Cc(c1)cccc1
CH$IUPAC: InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
CH$LINK: CAS
2018-61-3
CH$LINK: CHEBI
16259
CH$LINK: KEGG
C03519
CH$LINK: NIKKAJI
J27.562J
CH$LINK: PUBCHEM
SID:6328
CH$LINK: INCHIKEY
CBQJSKKFNMDLON-JTQLQIEISA-N
CH$LINK: COMPTOX
DTXSID20883539
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 208
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udi-4900000000-07b4392963390c61916a
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
42.900 74257.5 56
44.700 29703.0 22
56.300 24752.5 19
77.100 306931.0 229
79.300 148515.0 111
84.300 74257.5 56
91.300 247525.0 185
93.000 163366.5 122
101.500 44554.5 33
103.200 1336635.0 999
117.900 29703.0 22
119.400 39604.0 30
120.300 623763.0 466
128.900 14851.5 11
//