MassBank Record: AC000227



 Sterigmatocystin; LC-ESI-ITFT; MS2; CE=35; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000227
RECORD_TITLE: Sterigmatocystin; LC-ESI-ITFT; MS2; CE=35; 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, Justin B., and Mark W. Sumarah. Analytical and bioanalytical chemistry 408.12 (2016): 3083-3091.
COMMENT: CONFIDENCE commercial standard

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$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM AC$CHROMATOGRAPHY: FLOW GRADIENT 00:0 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 3.78 AC$CHROMATOGRAPHY: NAPS_RTI 1166 AC$CHROMATOGRAPHY: Solvent A H2O 0.1% FA AC$CHROMATOGRAPHY: Solvent B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 325.0695 MS$FOCUSED_ION: PRECURSOR_M/Z 325.0701 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-01t9-0019000000-7e173457b49dba2a3085 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 281.0433 C16H9O5+ -4.05 282.0514 C16H10O5+ -3.06 297.0749 C17H13O5+ -2.83 310.0461 C17H10O6+ -3.46 325.0695 C18H13O6+ -3.54 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 281.0444 81328952.0 116 282.0523 48119236.0 68 297.0757 53623940.0 76 310.0472 595074944.0 857 325.0707 692823296.0 999 //