MassBank Record: KO000732

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3-Ethoxybenzoic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

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

ACCESSION: KO000732
RECORD_TITLE: 3-Ethoxybenzoic acid; LC-ESI-QQ; MS2; CE:40 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$EXACT_MASS: 166.0629900000000134241417981684207916259765625
CH$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: COMPTOX DTXSID80211152
CH$LINK: INCHIKEY DTFQMPQJMDEWKJ-UHFFFAOYSA-N
CH$LINK: KEGG C02363
CH$LINK: NIKKAJI J100.252J
CH$LINK: PUBCHEM SID:5408

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 40 V

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

PK$SPLASH: splash10-0006-9000000000-f4d2a0eb6512a638ccef
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  59.200 24752.5 6
  72.900 19802.0 5
  75.200 173267.5 43
  79.000 59406.0 15
  92.000 4049509.0 999
  107.900 29703.0 7
  148.900 49505.0 12
//