ACCESSION: MSBNK-Keio_Univ-KO001677
RECORD_TITLE: 3-(2-Hydroxyphenyl)propionic acid; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-00di-0900000000-0dbababdf59aa8829b0c
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  34.800 14851.5 1
  42.400 54455.5 1
  45.200 4995054.5 10
  47.000 836634.5 2
  55.300 178218.0 1
  59.100 8371295.5 17
  60.300 168317.0 1
  61.100 995050.5 2
  71.200 89109.0 1
  73.000 232673.5 1
  75.000 2816834.5 6
  79.000 19802.0 1
  84.900 163366.5 1
  87.100 232673.5 1
  89.300 99010.0 1
  89.600 39604.0 1
  93.300 237624.0 1
  96.800 257426.0 1
  99.000 5202975.5 11
  100.100 49505.0 1
  100.800 69307.0 1
  103.400 608911.5 1
  104.800 74257.5 1
  105.600 1128714.0 2
  106.100 26896066.5 55
  111.100 4727727.5 10
  114.900 524753.0 1
  118.500 69307.0 1
  119.100 7113868.5 14
  121.100 490307421.0 999
  122.000 158416.0 1
  129.100 133663.5 1
  144.900 138614.0 1
  145.400 94059.5 1
  147.100 42203012.5 86
  148.900 19802.0 1
  149.200 14851.5 1
  150.500 29703.0 1
  163.000 44554.5 1
  164.100 34653.5 1
  165.300 53336687.0 109
//