ACCESSION: MSBNK-AAFC-AC000566
RECORD_TITLE: Rugulosin; 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 isolated standard

CH$NAME: Rugulosin
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₃₀H₂₂O₁₀
CH$EXACT_MASS: 542.12127
CH$SMILES: CC1=CC(=C2C(=C1)C(=O)[C@]34[C@@H]5C(C6C3C([C@@H]([C@]67C(=C(C8=C(C=C(C=C8C7=O)C)O)O)C5=O)C(=O)C4=C2O)O)O)O
CH$IUPAC: InChI=1S/C30H22O10/c1-7-3-9-13(11(31)5-7)21(33)17-25(37)20-23(35)15-16-24(36)19(29(15,17)27(9)39)26(38)18-22(34)14-10(28(40)30(16,18)20)4-8(2)6-12(14)32/h3-6,15-16,19-20,23-24,31-36H,1-2H3/t15?,16?,19-,20-,23?,24?,29-,30-/m1/s1
CH$LINK: INCHIKEY QFDPVUTXKUGISP-NVWQCAADSA-N
CH$LINK: CAS 23537-16-8
CH$LINK: PUBCHEM CID:10053075
CH$LINK: CHEMSPIDER 56511
CH$LINK: KNAPSACK C00018763

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$CHROMATOGRAPHY: RETENTION_TIME 3.75
AC$CHROMATOGRAPHY: NAPS_RTI 1252
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 273.0745
MS$FOCUSED_ION: PRECURSOR_M/Z 543.128
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$SPLASH: splash10-05fr-0090000000-af467cfaf7e03362c794
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  213.0538 C13H9O3+ -3.84
  217.0488 C12H9O4+ -3.35
  255.064 C15H11O4+ -4.63
  258.0513 C14H10O5+ -3.74
  271.059 C15H11O5+ -4.02
  273.0745 C15H13O5+ -4.55
  507.1058 C30H19O8+ -3.21
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  213.0546 211976.28125 35
  217.0495 207606.25 34
  255.0652 4775734.5 813
  258.0523 229180.375 38
  271.0601 685859.1875 115
  273.0757 5864876.5 999
  507.1074 523920.53125 88
//