ACCESSION: MSBNK-Keio_Univ-KO001144
RECORD_TITLE: 2-(4-Hydroxyphenyl)propionic acid; LC-ESI-QQ; MS2; CE:50 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 H099

CH$NAME: 2-(4-Hydroxyphenyl)propionate
CH$NAME: 4-Hydroxyhydratropate
CH$NAME: 2-(4-Hydroxyphenyl)propionic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₁₀O₃
CH$EXACT_MASS: 166.06299
CH$SMILES: OC(=O)C(C)c(c1)ccc(O)c1
CH$IUPAC: InChI=1S/C9H10O3/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6,10H,1H3,(H,11,12)
CH$LINK: KEGG C03080
CH$LINK: PUBCHEM SID:5978
CH$LINK: INCHIKEY ZHMMPVANGNPCBW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90917911

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 50 V

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

PK$SPLASH: splash10-0006-9200000000-7284c76e93a8edba4eae
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  59.500 14851.5 17
  64.900 19802.0 23
  75.000 108911.0 125
  93.100 871288.0 999
  117.100 49505.0 57
  119.100 287129.0 329
//