ACCESSION: MSBNK-Keio_Univ-KO000729
RECORD_TITLE: 3-Ethoxybenzoic 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 E026

CH$NAME: 3-Ethoxybenzoate
CH$NAME: 3-Ethoxybenzoic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₁₀O₃
CH$EXACT_MASS: 166.06299
CH$SMILES: CCOc(c1)cc(cc1)C(O)=O
CH$IUPAC: InChI=1S/C9H10O3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)
CH$LINK: CAS 621-51-2
CH$LINK: CHEBI 27990
CH$LINK: KEGG C02363
CH$LINK: NIKKAJI J100.252J
CH$LINK: PUBCHEM SID:5408
CH$LINK: INCHIKEY DTFQMPQJMDEWKJ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID80211152

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$SPLASH: splash10-014i-0900000000-9bb1290b677f79233456
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  58.800 178218.0 3
  72.800 39604.0 1
  93.100 1089110.0 17
  97.000 74257.5 1
  100.800 54455.5 1
  103.300 24752.5 1
  106.800 9901.0 1
  114.800 14851.5 1
  121.000 1881190.0 29
  123.600 19802.0 1
  128.900 287129.0 4
  146.900 24752.5 1
  148.600 49505.0 1
  165.200 64623827.0 999
//