MassBank Record: KO001678



 3-(2-Hydroxyphenyl)propionic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001678
RECORD_TITLE: 3-(2-Hydroxyphenyl)propionic 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 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 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 165 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-05fr-0900000000-168a901fccbb4f1968d0 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 41.000 811882.0 4 45.100 3292082.5 17 47.100 1212872.5 6 55.000 148515.0 1 59.200 6133669.5 31 59.700 74257.5 1 61.200 747525.5 4 67.100 34653.5 1 73.100 69307.0 1 75.200 594060.0 3 80.100 341584.5 2 80.900 64356.5 1 83.500 19802.0 1 87.300 74257.5 1 89.700 39604.0 1 91.300 49505.0 1 93.100 891090.0 5 95.800 89109.0 1 96.800 198020.0 1 99.100 455446.0 2 102.800 212871.5 1 105.000 108911.0 1 105.600 4584163.0 23 106.100 156425899.0 798 111.200 3103963.5 16 115.400 84158.5 1 117.300 158416.0 1 118.500 202970.5 1 119.000 13455459.0 69 121.100 195782374.0 999 121.900 148515.0 1 139.200 44554.5 1 145.400 262376.5 1 147.100 4420796.5 23 150.000 29703.0 1 165.100 391089.5 2 //