ACCESSION: MSBNK-Keio_Univ-KO001140
RECORD_TITLE: 2-(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 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 10 V

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

PK$SPLASH: splash10-014i-0900000000-0d1c1fd48877d2f30057
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  59.100 143564.5 2
  72.700 14851.5 1
  78.700 39604.0 1
  91.300 39604.0 1
  93.200 99010.0 2
  101.200 44554.5 1
  106.800 173267.5 3
  107.300 94059.5 2
  108.100 64356.5 1
  119.300 1594061.0 26
  121.100 19138633.0 309
  129.000 415842.0 7
  135.300 64356.5 1
  149.300 54455.5 1
  165.100 61901052.0 999
//