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MassBank Record: KO000769

2-Furoic acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]-

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

ACCESSION: KO000769
RECORD_TITLE: 2-Furoic 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 F020

CH$NAME: 2-Furoate
CH$NAME: 2-Furancarboxylic acid
CH$NAME: 2-Furoic acid
CH$NAME: Pyromucic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C5H4O3
CH$EXACT_MASS: 112.01604
CH$SMILES: OC(=O)c(c1)occ1
CH$IUPAC: InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)
CH$LINK: CAS 88-14-2
CH$LINK: CHEBI 30845
CH$LINK: KEGG C01546
CH$LINK: NIKKAJI J4.288I
CH$LINK: PUBCHEM SID:4705
CH$LINK: INCHIKEY SMNDYUVBFMFKNZ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6041420

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$FOCUSED_ION: PRECURSOR_M/Z 111
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03di-3900000000-1400c95fd6fa180f3477
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  58.800 9901.0 1
  66.100 69307.0 1
  67.000 21133684.5 347
  83.300 123762.5 2
  110.100 74257.5 1
  111.100 60930754.0 999
//

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