MassBank Record: AC000568



 Rugulosin; 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: AC000568
RECORD_TITLE: Rugulosin; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50(NCE) AC$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 3.75 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 255.064 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: splash10-0a4i-0190000000-ea1cb9e2050416e28d8d PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 135.0435 C8H7O2+ -4.12 153.0692 C12H9+ -4.49 181.0639 C13H9O1+ -4.96 185.0589 C12H9O2+ -4.37 199.0745 C13H11O2+ -4.32 209.0587 C14H9O2+ -4.82 213.0537 C13H9O3+ -4.31 227.0693 C14H11O3+ -4.27 255.064 C15H11O4+ -4.63 256.0717 C15H12O4+ -5.1 258.0512 C14H10O5+ -4.12 271.0588 C15H11O5+ -4.76 273.0743 C15H13O5+ -5.28 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 135.0441 226050.515625 36 153.0699 222159.5 36 181.0648 386564.03125 63 185.0597 242227.28125 39 199.0754 209476.171875 34 209.0597 556457.3125 92 213.0546 990519.0625 165 227.0703 1349141.75 225 255.0652 5961880.5 999 256.073 539376.0625 89 258.0523 686149.3125 114 271.0601 348255.5625 57 273.0757 377913.4375 62 //

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