MassBank Record: MT000094



 3-Carboxy-4-methyl-5-propyl-2-furanpropanoic acid; LC-ESI-IT; MS2; m/z: 239.1; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 (2009.08.07, 2012.10.30)
AUTHORS: Evans A MMetabolon Inc., Mitchell MMetabolon Inc., DeHaven C DMetabolon Inc., Barrett TMetabolon Inc., Milgram EMetabolon Inc., 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$LINK: INCHIKEY WMCQWXZMVIETAO-UHFFFAOYSA-N
AC$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 //