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MassBank Record: KO001097

3-(4-Hydroxyphenyl)propionic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

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

ACCESSION: KO001097
RECORD_TITLE: 3-(4-Hydroxyphenyl)propionic acid; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-014i-3900000000-5c5920f4693d31baa640
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  34.900 79208.0 30
  44.700 19802.0 8
  58.800 707921.5 272
  72.800 74257.5 29
  78.900 14851.5 6
  93.100 910892.0 350
  96.900 49505.0 19
  98.900 89109.0 34
  119.000 123762.5 48
  121.200 1183169.5 455
  148.900 410891.5 158
  150.200 158416.0 61
  165.300 2599012.5 999
//

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