MassBank Record: MSBNK-Keio_Univ-KO001706
ACCESSION: MSBNK-Keio_Univ-KO001706
RECORD_TITLE: 3-Phenylpropionic acid; LC-ESI-QQ; MS2; CE:10 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 P109
CH$NAME: 3-Phenylpropionate
CH$NAME: 3-Phenyl-propionic acid
CH$NAME: Phenylpropanoate
CH$NAME: 3-Phenylpropanoic acid
CH$NAME: 3-Phenylpropionic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H10O2
CH$EXACT_MASS: 150.06808
CH$SMILES: OC(=O)CCc(c1)cccc1
CH$IUPAC: InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
CH$LINK: CAS
501-52-0
CH$LINK: KEGG
C05629
CH$LINK: NIKKAJI
J2.601H
CH$LINK: PUBCHEM
SID:7943
CH$LINK: INCHIKEY
XMIIGOLPHOKFCH-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID2047064
AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 149
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0002-0900000000-56bd4f79b41d2e676de8
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
59.000 287129.0 1
76.400 24752.5 1
87.400 24752.5 1
89.000 19802.0 1
94.700 19802.0 1
103.900 19802.0 1
104.900 11000011.0 18
114.800 39604.0 1
116.000 69307.0 1
130.900 64356.5 1
147.900 306931.0 1
149.100 594906535.5 999
167.500 202970.5 1
//
system version 2.2.6-SNAPSHOT