ACCESSION: MSBNK-Keio_Univ-KO001096
RECORD_TITLE: 3-(4-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 H066

CH$NAME: 3-(4-Hydroxyphenyl)propionate
CH$NAME: Phloretic acid
CH$NAME: Phloretate
CH$NAME: 3-(4-Hydroxyphenyl)propionic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₁₀O₃
CH$EXACT_MASS: 166.06299
CH$SMILES: OC(=O)CCc(c1)ccc(O)c1
CH$IUPAC: InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)
CH$LINK: CAS 501-97-3
CH$LINK: CHEBI 32980
CH$LINK: CHEMPDB HPP
CH$LINK: KEGG C01744
CH$LINK: NIKKAJI J1.565B
CH$LINK: PUBCHEM SID:4878
CH$LINK: INCHIKEY NMHMNPHRMNGLLB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2075427

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$SPLASH: splash10-014i-0900000000-514be816ed648e5588b7
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  34.900 79208.0 3
  58.900 306931.0 13
  73.200 84158.5 3
  83.100 54455.5 2
  92.900 89109.0 4
  97.200 44554.5 2
  99.000 54455.5 2
  101.100 29703.0 1
  111.400 24752.5 1
  121.200 480198.5 20
  165.100 24029727.0 999
  183.000 29703.0 1
//