ACCESSION: MSBNK-AAFC-AC000533
RECORD_TITLE: Marticin; LC-ESI-ITFT; MS2; CE: 40; 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$NAME: Marticin
CH$NAME: 2,6-Epoxy-2H-naphth(2,3-d)oxocin-4-carboxylic acid, 1,4,5,6,7,12-hexahydro-8,11-dihydroxy-10-methoxy-2-methyl-7,12-dioxo-, (2alpha,4alpha,6alpha)-(+)-
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₁₈H₁₆O₉
CH$EXACT_MASS: 376.07941
CH$SMILES: CC12CC3=C(C4=C(C(=O)C=C(C4=O)OC)C(=C3C(O1)CC(O2)C(=O)O)O)O
CH$IUPAC: InChI=1S/C18H16O9/c1-18-5-6-11(8(26-18)4-10(27-18)17(23)24)16(22)12-7(19)3-9(25-2)15(21)13(12)14(6)20/h3,8,10,20,22H,4-5H2,1-2H3,(H,23,24)
CH$LINK: INCHIKEY HNMWDXUKPJZOQD-UHFFFAOYSA-N
CH$LINK: CAS 19196-45-3
CH$LINK: PUBCHEM CID:3084307
CH$LINK: CHEMSPIDER 2341395
CH$LINK: KNAPSACK C00023709

AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40(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$CHROMATOGRAPHY: RETENTION_TIME 3.28
AC$CHROMATOGRAPHY: NAPS_RTI 1005
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 285.0388
MS$FOCUSED_ION: PRECURSOR_M/Z 375.0727
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$SPLASH: splash10-0079-0090000000-1c6394a748d509ae6dd7
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  243.0282 C13H7O5- -6.9
  255.0284 C14H7O5- -5.8
  259.0232 C13H7O6- -6.13
  268.0356 C15H8O5- -7.85
  269.0439 C15H9O5- -6.06
  270.0513 C15H10O5- -7.61
  271.0239 C14H7O6- -3.28
  272.0311 C14H8O6- -5.57
  273.0388 C14H9O6- -6.01
  274.047 C14H10O6- -4.62
  283.0592 C16H11O5- -7.0
  285.0388 C15H9O6- -5.75
  286.0468 C15H10O6- -5.13
  287.0544 C15H11O6- -5.89
  298.0463 C16H10O6- -6.6
  300.0624 C16H12O6- -5.06
  301.0698 C16H13O6- -6.46
  313.0687 C17H13O6- -9.72
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  243.0299 657497.3125 106
  255.0299 276488.34375 44
  259.0248 1953762.0 318
  268.0377 783149.0625 127
  269.0455 1025064.0625 166
  270.0534 697958.8125 113
  271.0248 1132525.375 184
  272.0326 6093338.0 995
  273.0404 690734.0625 112
  274.0483 408758.40625 65
  283.0612 1153536.0 187
  285.0404 6112323.5 999
  286.0483 2305691.25 376
  287.0561 3715877.25 606
  298.0483 3082273.0 503
  300.0639 959791.5 156
  301.0717 901708.625 146
  313.0717 560403.25 90
//