ACCESSION: MSBNK-AAFC-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, 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 50(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$FOCUSED_ION: BASE_PEAK 310.0464
MS$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$SPLASH: splash10-01q9-0089000000-6ef0bc07920db4a405eb
PK$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
//