ACCESSION: MSBNK-Metabolon-MT000094
RECORD_TITLE: 3-Carboxy-4-methyl-5-propyl-2-furanpropanoic acid; LC-ESI-IT; MS2; m/z: 239.1; [M-H]-
DATE: 2016.01.19 (Created 2009.08.07, modified 2012.10.30)
AUTHORS: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
LICENSE: CC BY-NC-ND
COPYRIGHT: Copyright (C) 2003-2009 Metabolon, Inc.

CH$NAME: 3-Carboxy-4-methyl-5-propyl-2-furanpropanoic acid
CH$NAME: 3-carboxy-4-methyl-5-propyl-2-furanpropanoate
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₂H₁₆O₅
CH$EXACT_MASS: 240.09977
CH$SMILES: CCCc(o1)c(C)c(C(O)=O)c(CCC(O)=O)1
CH$IUPAC: InChI=1S/C12H16O5/c1-3-4-8-7(2)11(12(15)16)9(17-8)5-6-10(13)14/h3-6H2,1-2H3,(H,13,14)(H,15,16)
CH$LINK: CAS 86879-39-2
CH$LINK: INCHIKEY WMCQWXZMVIETAO-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90235940

AC$INSTRUMENT: LTQ XL, Thermo Finnigan
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 239.1
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-0002-0900000000-0bcba580e8c7fc7ff28d
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  149.2 0.4 4
  151.2 1.3 13
  152.1 0.1 1
  176.2 0.2 2
  177.2 0.2 2
  178.2 0.5 5
  179.2 0.2 2
  183.0 0.1 1
  193.8 0.3 3
  195.1 100.0 999
  196.2 11.4 114
  207.0 0.1 1
  209.0 0.1 1
  220.4 0.2 2
  221.1 2.5 25
  222.3 0.6 6
  223.1 4.0 40
  224.0 0.2 2
  230.2 1.0 10
//