MassBank Record: MSBNK-Keio_Univ-KO001713
ACCESSION: MSBNK-Keio_Univ-KO001713
RECORD_TITLE: DL-3-Phenyllactic acid; 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 P111
CH$NAME: 3-Phenyllactate
CH$NAME: Phenyllactate
CH$NAME: DL-3-Phenyllactic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H10O3
CH$EXACT_MASS: 166.06299
CH$SMILES: OC(=O)C(O)Cc(c1)cccc1
CH$IUPAC: InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)
CH$LINK: KEGG
C05607
CH$LINK: PUBCHEM
SID:7930
CH$LINK: INCHIKEY
VOXXWSYKYCBWHO-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID30862436
AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 165
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0v4i-6900000000-7df2fcf2f9b049e4c39f
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
45.000 54455.5 101
67.200 44554.5 82
72.900 272277.5 504
73.400 89109.0 165
74.800 173267.5 321
77.200 89109.0 165
90.800 79208.0 147
101.000 539604.5 999
103.300 108911.0 202
117.200 217822.0 403
119.100 267327.0 495
//
system version 2.2.6-SNAPSHOT