MassBank Record: KO001679



 3-(2-Hydroxyphenyl)propionic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001679
RECORD_TITLE: 3-(2-Hydroxyphenyl)propionic 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 P072

CH$NAME: 3-(2-Hydroxyphenyl)propionate CH$NAME: 3-(2-Hydroxyphenyl)propionic acid CH$NAME: Melilotate CH$NAME: 2-Hydroxyphenylpropanoate CH$NAME: 3-(2-Hydroxyphenyl)propanoate CH$COMPOUND_CLASS: N/A CH$FORMULA: C9H10O3 CH$EXACT_MASS: 166.06299 CH$SMILES: OC(=O)CCc(c1)c(O)ccc1 CH$IUPAC: InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12) CH$LINK: CAS 495-78-3 CH$LINK: CHEBI 16104 CH$LINK: KEGG C01198 CH$LINK: NIKKAJI J6.083F CH$LINK: PUBCHEM SID:4423
AC$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$SPLASH: splash10-0a4i-1900000000-d8ea269e67bd24e633aa PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 41.300 1222773.5 17 45.100 2148517.0 30 46.300 34653.5 1 47.200 1000001.0 14 59.300 2975250.5 42 61.000 292079.5 4 65.000 44554.5 1 74.900 74257.5 1 80.200 1297031.0 18 81.400 108911.0 2 84.800 34653.5 1 89.000 14851.5 1 91.400 158416.0 2 93.300 1886140.5 27 95.800 193069.5 3 96.900 54455.5 1 105.600 1608912.5 23 106.100 70574328.0 999 111.100 896040.5 13 117.100 435644.0 6 119.400 5559411.5 79 121.300 20901011.0 296 132.600 74257.5 1 144.900 99010.0 1 146.900 59406.0 1 //