MassBank Record: KO001680

Home Search Record Index Data Privacy Imprint

3-(2-Hydroxyphenyl)propionic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO001680
RECORD_TITLE: 3-(2-Hydroxyphenyl)propionic acid; LC-ESI-QQ; MS2; CE:50 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$LINK: COMPTOX DTXSID2075421
CH$LINK: INCHIKEY CJBDUOMQLFKVQC-UHFFFAOYSA-N
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 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 165
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-5900000000-337a9131168ae129bf9e
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  41.2 1009900.0 108.0
  45.2 1039600.0 112.0
  46.0 19802.0 2.0
  47.2 594060.0 64.0
  59.2 1108910.0 119.0
  61.0 108911.0 12.0
  65.4 297030.0 32.0
  67.1 34653.5 4.0
  75.3 64356.5 7.0
  79.9 955446.0 103.0
  81.0 24752.5 3.0
  93.4 1653470.0 177.0
  96.3 396040.0 43.0
  97.0 64356.5 7.0
  103.8 9901.0 1.0
  106.1 9306940.0 999.0
  111.4 128713.0 14.0
  117.3 316832.0 34.0
  119.2 891090.0 96.0
  121.2 1049510.0 113.0
  144.7 29703.0 3.0
//