ACCESSION: MSBNK-AAFC-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
//