MassBank Record: AC000226



 Sterigmatocystin; 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: AC000226
RECORD_TITLE: Sterigmatocystin; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: , Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Renaud, J. B.; Sumarah, M. W. Data Independent Acquisition-Digital Archiving Mass Spectrometry: Application to Single Kernel Mycotoxin Analysis of Fusarium Graminearum Infected Maize. Analytical and Bioanalytical Chemistry 2016, 408 (12), 3083–91. DOI:10.1007/s00216-016-9391-5
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Sterigmatocystin CH$NAME: Sterigmatocystine CH$NAME: (3aR,12cS)-8-Hydroxy-6-methoxy-3a,12c-dihydro-7H-furo[3',2':4,5]furo[2,3-c]xanthen-7-one CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C18H12O6 CH$EXACT_MASS: 324.06337 CH$SMILES: COC1=C2C(=C3[C@@H]4C=CO[C@@H]4OC3=C1)OC5=C(C2=O)C(=CC=C5)O CH$IUPAC: InChI=1S/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3/t8-,18+/m0/s1 CH$LINK: INCHIKEY UTSVPXMQSFGQTM-DCXZOGHSSA-N CH$LINK: CAS 10048-13-2 CH$LINK: PUBCHEM CID:5280389 CH$LINK: CHEMSPIDER 4444077 CH$LINK: KNAPSACK C00000563
AC$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 3.74 AC$CHROMATOGRAPHY: NAPS_RTI 1271 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 325.0694 MS$FOCUSED_ION: PRECURSOR_M/Z 325.0701 MS$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: splash10-004i-0009000000-f5c73b03146e190f1ea3 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 281.0431 C16H9O5+ -4.76 297.0749 C17H13O5+ -2.83 310.0461 C17H10O6+ -3.46 325.0694 C18H13O6+ -3.85 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 281.0444 40964048.0 33 297.0757 48007384.0 39 310.0472 389241952.0 328 325.0707 1182259712.0 999 //

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