MassBank Record: KO001677



 3-(2-Hydroxyphenyl)propionic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001677
RECORD_TITLE: 3-(2-Hydroxyphenyl)propionic acid; LC-ESI-QQ; MS2; CE:20 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 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 165 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-00di-0900000000-0dbababdf59aa8829b0c PK$NUM_PEAK: 41 PK$PEAK: m/z int. rel.int. 34.800 14851.5 1 42.400 54455.5 1 45.200 4995054.5 10 47.000 836634.5 2 55.300 178218.0 1 59.100 8371295.5 17 60.300 168317.0 1 61.100 995050.5 2 71.200 89109.0 1 73.000 232673.5 1 75.000 2816834.5 6 79.000 19802.0 1 84.900 163366.5 1 87.100 232673.5 1 89.300 99010.0 1 89.600 39604.0 1 93.300 237624.0 1 96.800 257426.0 1 99.000 5202975.5 11 100.100 49505.0 1 100.800 69307.0 1 103.400 608911.5 1 104.800 74257.5 1 105.600 1128714.0 2 106.100 26896066.5 55 111.100 4727727.5 10 114.900 524753.0 1 118.500 69307.0 1 119.100 7113868.5 14 121.100 490307421.0 999 122.000 158416.0 1 129.100 133663.5 1 144.900 138614.0 1 145.400 94059.5 1 147.100 42203012.5 86 148.900 19802.0 1 149.200 14851.5 1 150.500 29703.0 1 163.000 44554.5 1 164.100 34653.5 1 165.300 53336687.0 109 //