ACCESSION: MSBNK-Keio_Univ-KO001680
RECORD_TITLE: 3-(2-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 P072

CH$NAME: 3-(2-Hydroxyphenyl)propionate
CH$NAME: 3-(2-Hydroxyphenyl)propionic acid
CH$NAME: Melilotate
CH$NAME: 2-Hydroxyphenylpropanoate
CH$NAME: 3-(2-Hydroxyphenyl)propanoate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₁₀O₃
CH$EXACT_MASS: 166.06299
CH$SMILES: OC(=O)CCc(c1)c(O)ccc1
CH$IUPAC: InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)
CH$LINK: CAS 495-78-3
CH$LINK: CHEBI 16104
CH$LINK: KEGG C01198
CH$LINK: NIKKAJI J6.083F
CH$LINK: PUBCHEM SID:4423
CH$LINK: INCHIKEY CJBDUOMQLFKVQC-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2075421

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$SPLASH: splash10-0a4i-5900000000-337a9131168ae129bf9e
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  41.200 1009902.0 108
  45.200 1039605.0 112
  46.000 19802.0 2
  47.200 594060.0 64
  59.200 1108912.0 119
  61.000 108911.0 12
  65.400 297030.0 32
  67.100 34653.5 4
  75.300 64356.5 7
  79.900 955446.5 103
  81.000 24752.5 3
  93.400 1653467.0 177
  96.300 396040.0 43
  97.000 64356.5 7
  103.800 9901.0 1
  106.100 9306940.0 999
  111.400 128713.0 14
  117.300 316832.0 34
  119.200 891090.0 96
  121.200 1049506.0 113
  144.700 29703.0 3
//