ACCESSION: MSBNK-Keio_Univ-KO000730
RECORD_TITLE: 3-Ethoxybenzoic 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 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 20 V

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

PK$SPLASH: splash10-00di-3900000000-fcf1c2f5b37a1a3e9c7c
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  58.900 212871.5 19
  75.100 54455.5 5
  76.800 34653.5 3
  84.800 118812.0 10
  92.200 1064357.5 94
  93.000 5633669.0 498
  97.000 99010.0 9
  105.400 94059.5 8
  107.100 49505.0 4
  121.000 11311892.5 999
  135.500 24752.5 2
  136.300 69307.0 6
  149.000 524753.0 46
  150.300 193069.5 17
  165.300 4589113.5 405
//