MassBank Record: KO001096

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3-(4-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)

ACCESSION: 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$LINK: COMPTOX DTXSID2075427
CH$LINK: INCHIKEY NMHMNPHRMNGLLB-UHFFFAOYSA-N
CH$LINK: KEGG C01744
CH$LINK: NIKKAJI J1.565B
CH$LINK: PUBCHEM SID:4878

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.
  34.9 79208.0 3.0
  58.9 306931.0 13.0
  73.2 84158.5 3.0
  83.1 54455.5 2.0
  92.9 89109.0 4.0
  97.2 44554.5 2.0
  99.0 54455.5 2.0
  101.1 29703.0 1.0
  111.4 24752.5 1.0
  121.2 480198.0 20.0
  165.1 2.40297E7 999.0
  183.0 29703.0 1.0
//