ACCESSION: MSBNK-AAFC-AC000532
RECORD_TITLE: Marticin; 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$NAME: Marticin
CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 3.28
AC$CHROMATOGRAPHY: NAPS_RTI 1005
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 287.0543
MS$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$SPLASH: splash10-0f79-0094000000-a03dd60aa40c82d2e310
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  259.0229 C13H7O6- -7.29
  268.036 C15H8O5- -6.36
  269.0444 C15H9O5- -4.2
  270.0529 C15H10O5- -1.69
  271.0603 C15H11O5- -3.25
  272.0312 C14H8O6- -5.2
  273.0381 C14H9O6- -8.57
  274.0468 C14H10O6- -5.35
  283.0591 C16H11O5- -7.36
  285.0391 C15H9O6- -4.7
  286.0467 C15H10O6- -5.47
  287.0543 C15H11O6- -6.24
  298.0466 C16H10O6- -5.59
  300.062 C16H12O6- -6.39
  301.0697 C16H13O6- -6.79
  313.07 C17H13O6- -5.57
  316.0578 C16H12O7- -3.25
  357.0608 C18H13O8- -2.14
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  259.0248 827293.375 120
  268.0377 246323.890625 35
  269.0455 426383.25 61
  270.0534 326990.28125 46
  271.0612 281218.25 40
  272.0326 2404549.25 350
  273.0404 247777.203125 35
  274.0483 1158058.75 168
  283.0612 1063624.375 154
  285.0404 2901880.0 423
  285.0721 235065.203125 33
  286.0483 1722627.5 251
  287.0561 6831346.0 999
  298.0483 1805612.125 263
  300.0639 2679954.5 391
  301.0717 3445093.25 503
  313.0717 2212749.5 322
  316.0588 395086.40625 56
  357.0616 301182.78125 43
  375.0698 1517920.0 221
//