MassBank Record: KO001676



 3-(2-Hydroxyphenyl)propionic acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001676
RECORD_TITLE: 3-(2-Hydroxyphenyl)propionic 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 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 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 165 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-014i-0900000000-9be30b68ac3a0ad3df6e PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 45.300 2470299.5 4 59.100 7321789.5 11 59.700 49505.0 1 61.200 633664.0 1 72.800 138614.0 1 75.300 2673270.0 4 77.000 841585.0 1 79.000 965347.5 1 87.400 232673.5 1 89.300 247525.0 1 90.900 341584.5 1 91.600 84158.5 1 93.100 1955447.5 3 96.900 405941.0 1 99.000 3955449.5 6 100.000 89109.0 1 100.900 193069.5 1 103.000 64356.5 1 105.000 10475258.0 15 105.900 737624.5 1 106.400 257426.0 1 111.300 6876244.5 10 115.100 1024753.5 2 116.800 19802.0 1 119.100 891090.0 1 121.100 63099073.0 93 127.100 24752.5 1 129.100 688119.5 1 129.500 64356.5 1 132.200 44554.5 1 133.000 237624.0 1 137.200 54455.5 1 138.300 59406.0 1 145.100 29703.0 1 147.100 24163390.5 36 148.500 44554.5 1 164.200 178218.0 1 165.200 677243251.5 999 185.000 29703.0 1 //