MassBank Record: AC000228



 Sterigmatocystin; LC-ESI-ITFT; MS2; CE=50; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000228
RECORD_TITLE: Sterigmatocystin; LC-ESI-ITFT; MS2; CE=50; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 AC$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 310.0464 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$SPLASH: splash10-01q9-0089000000-bc90d147529ffa7a532b PK$ANNOTATION: m/z tentative_formula mass error(ppm) 254.0567 C15H10O4+ -2.57 281.0437 C16H9O5+ -2.63 282.0516 C16H10O5+ -2.35 309.0388 C17H9O6+ -1.77 310.0464 C17H10O6+ -2.5 325.0699 C18H13O6+ -2.31 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 254.0574 221073.28125 46 281.0444 3807371.75 811 282.0523 937604.4375 199 309.0393 353037.625 74 310.0472 4688002.0 999 325.0707 520654.1875 110 //