ACCESSION: MSBNK-Keio_Univ-KO001679
RECORD_TITLE: 3-(2-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 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 40 V

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

PK$SPLASH: splash10-0a4i-1900000000-d8ea269e67bd24e633aa
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  41.300 1222773.5 17
  45.100 2148517.0 30
  46.300 34653.5 1
  47.200 1000001.0 14
  59.300 2975250.5 42
  61.000 292079.5 4
  65.000 44554.5 1
  74.900 74257.5 1
  80.200 1297031.0 18
  81.400 108911.0 2
  84.800 34653.5 1
  89.000 14851.5 1
  91.400 158416.0 2
  93.300 1886140.5 27
  95.800 193069.5 3
  96.900 54455.5 1
  105.600 1608912.5 23
  106.100 70574328.0 999
  111.100 896040.5 13
  117.100 435644.0 6
  119.400 5559411.5 79
  121.300 20901011.0 296
  132.600 74257.5 1
  144.900 99010.0 1
  146.900 59406.0 1
//