ACCESSION: MSBNK-Keio_Univ-KO001676
RECORD_TITLE: 3-(2-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 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 10 V

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

PK$SPLASH: splash10-014i-0900000000-9be30b68ac3a0ad3df6e
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  45.300 2470299.5 4
  59.100 7321789.5 11
  59.700 49505.0 1
  61.200 633664.0 1
  72.800 138614.0 1
  75.300 2673270.0 4
  77.000 841585.0 1
  79.000 965347.5 1
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  89.300 247525.0 1
  90.900 341584.5 1
  91.600 84158.5 1
  93.100 1955447.5 3
  96.900 405941.0 1
  99.000 3955449.5 6
  100.000 89109.0 1
  100.900 193069.5 1
  103.000 64356.5 1
  105.000 10475258.0 15
  105.900 737624.5 1
  106.400 257426.0 1
  111.300 6876244.5 10
  115.100 1024753.5 2
  116.800 19802.0 1
  119.100 891090.0 1
  121.100 63099073.0 93
  127.100 24752.5 1
  129.100 688119.5 1
  129.500 64356.5 1
  132.200 44554.5 1
  133.000 237624.0 1
  137.200 54455.5 1
  138.300 59406.0 1
  145.100 29703.0 1
  147.100 24163390.5 36
  148.500 44554.5 1
  164.200 178218.0 1
  165.200 677243251.5 999
  185.000 29703.0 1
//