ACCESSION: MSBNK-Keio_Univ-KO000770
RECORD_TITLE: 2-Furoic 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 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 20 V

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

PK$SPLASH: splash10-014i-9000000000-3ef00380e59fd05e13d7
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  38.900 49505.0 2
  40.900 475248.0 16
  42.100 237624.0 8
  45.800 39604.0 1
  48.900 445545.0 15
  54.700 19802.0 1
  64.700 14851.5 1
  67.100 30514882.0 999
  80.700 69307.0 2
  81.200 64356.5 2
  82.900 262376.5 9
  109.500 24752.5 1
  111.100 1762378.0 58
//