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MassBank Record: KO001098

3-(4-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)

ACCESSION: KO001098
RECORD_TITLE: 3-(4-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 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 30 V

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

PK$SPLASH: splash10-0a4i-9500000000-49bd07916272cdc49e68
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  35.200 59406.0 129
  59.100 460396.5 999
  73.000 44554.5 97
  75.200 118812.0 258
  92.200 59406.0 129
  92.900 138614.0 301
  119.000 99010.0 215
  120.900 69307.0 150
  148.800 183168.5 397
  150.100 143564.5 312
  165.100 49505.0 107
//

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