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MassBank Record: KO000731

3-Ethoxybenzoic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO000731
RECORD_TITLE: 3-Ethoxybenzoic acid; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0006-9100000000-da96963f5055a2d94794
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  59.100 173267.5 28
  70.400 39604.0 6
  75.000 113861.5 19
  79.000 44554.5 7
  91.000 59406.0 10
  92.300 6108917.0 999
  93.100 237624.0 39
  104.700 24752.5 4
  106.200 39604.0 6
  107.300 24752.5 4
  121.200 579208.5 95
  149.000 188119.0 31
  149.700 133663.5 22
  164.800 39604.0 6
//

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