MassBank Record: AC000890



 Fusaric acid; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000890
RECORD_TITLE: Fusaric acid; LC-ESI-ITFT; MS2; CE: 30; 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 30(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$FOCUSED_ION: BASE_PEAK 152.1074 MS$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$SPLASH: splash10-0ue9-1900000000-c839bf7ad2acb2353f3f PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 152.1074 C9H14N1O1+ 2.64 180.1027 C10H14N1O2+ 4.4 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 52.8885 24987.279296875 33 63.7559 23365.369140625 31 66.5553 23321.53515625 31 68.3074 23537.169921875 31 73.3862 28216.958984375 38 83.5094 29219.015625 39 86.3391 27111.392578125 36 108.7023 25836.501953125 35 114.5618 30178.548828125 41 152.107 716771.4375 999 152.1186 44182.9375 60 153.275 24540.75 33 158.5916 25358.92578125 34 180.1019 685273.5625 955 //

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