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MassBank Record: KO000771

2-Furoic 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: KO000771
RECORD_TITLE: 2-Furoic 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 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 30 V

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

PK$SPLASH: splash10-014i-9000000000-793fd8d927620ba879c4
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  39.000 163366.5 18
  41.300 1113862.5 122
  41.900 247525.0 27
  49.200 2633666.0 288
  64.900 138614.0 15
  65.300 34653.5 4
  67.100 9143573.5 999
  78.700 39604.0 4
  83.100 29703.0 3
  96.300 19802.0 2
  110.900 143564.5 16
//

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