MassBank Record: MSBNK-Keio_Univ-KO001712
ACCESSION: MSBNK-Keio_Univ-KO001712
RECORD_TITLE: DL-3-Phenyllactic acid; LC-ESI-QQ; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 165
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0v4i-4900000000-5e5e2d29a299435f9b35
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
45.000 84158.5 51
59.300 183168.5 112
66.900 79208.0 48
72.900 1128714.0 688
73.900 207921.0 127
74.700 94059.5 57
77.400 64356.5 39
91.200 227723.0 139
92.800 19802.0 12
96.800 19802.0 12
101.200 396040.0 241
103.100 1410892.5 860
116.900 178218.0 109
119.000 1638615.5 999
133.100 34653.5 21
135.400 39604.0 24
147.100 440594.5 269
148.800 292079.5 178
150.400 212871.5 130
165.200 44554.5 27
//
system version 2.2.6-SNAPSHOT