ACCESSION: MSBNK-AAFC-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
//