MassBank Record: AC000892



 Fusaric acid; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000892
RECORD_TITLE: Fusaric acid; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: , Megan J. Kelman, Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Fusarium verticilloides

CH$NAME: Fusaric acid CH$NAME: Fusarinic acid, 2.5-Butylpicolinic acid, Piconlinic acid CH$NAME: 5-Butylpyridine-2-carboxylic acid CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C10H13NO2 CH$EXACT_MASS: 179.09463 CH$SMILES: CCCCC1=CN=C(C=C1)C(=O)O CH$IUPAC: InChI=1S/C10H13NO2/c1-2-3-4-8-5-6-9(10(12)13)11-7-8/h5-7H,2-4H2,1H3,(H,12,13) CH$LINK: INCHIKEY DGMPVYSXXIOGJY-UHFFFAOYSA-N CH$LINK: CAS 536-69-6 CH$LINK: PUBCHEM CID:3442 CH$LINK: CHEMSPIDER 3324 CH$LINK: KNAPSACK C00002040 CH$LINK: COMPTOX DTXSID5023085
AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55(NCE) AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM AC$CHROMATOGRAPHY: FLOW_GRADIENT 100:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1 AC$CHROMATOGRAPHY: RETENTION_TIME 2.53 AC$CHROMATOGRAPHY: NAPS_RTI 610 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 152.1075 MS$FOCUSED_ION: PRECURSOR_M/Z 180.1014 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Proteowizard MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
PK$SPLASH: splash10-0udi-1900000000-cc065958e725213b6bd3 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 92.0504 C6H6N1+ 9.99 107.0866 C8H11+ 9.9 115.0547 C9H7+ 4.03 117.0705 C9H9+ 5.23 119.0739 C8H9N1+ 7.91 152.1075 C9H14N1O1+ 3.3 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 92.0495 200829.78125 236 107.0855 27371.70703125 31 115.0542 28789.740234375 33 117.0699 35251.6796875 40 119.073 31588.2265625 36 152.107 845849.4375 999 //