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MassBank Record: KO001099

3-(4-Hydroxyphenyl)propionic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

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

ACCESSION: KO001099
RECORD_TITLE: 3-(4-Hydroxyphenyl)propionic acid; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-0a6u-9100000000-683b03c9384a9a750863
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  34.800 34653.5 171
  58.800 202970.5 999
  73.200 19802.0 97
  75.100 183168.5 902
  78.700 14851.5 73
  92.200 44554.5 219
  93.300 64356.5 317
  120.000 19802.0 97
  135.400 14851.5 73
  148.900 39604.0 195
//

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