ACCESSION: MSBNK-AAFC-AC000534
RECORD_TITLE: Marticin; LC-ESI-ITFT; MS2; CE: 55; 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 55(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$FOCUSED_ION: BASE_PEAK 285.0387
MS$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$SPLASH: splash10-00dr-0090000000-63b9a4e9215634aed455
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  227.0336 C13H7O4- -6.03
  231.0287 C12H7O5- -5.1
  240.0407 C14H8O4- -8.72
  241.0497 C14H9O4- -3.82
  242.0204 C13H6O5- -6.83
  243.0283 C13H7O5- -6.49
  244.036 C13H8O5- -6.98
  255.0281 C14H7O5- -6.97
  257.0445 C14H9O5- -4.01
  259.0229 C13H7O6- -7.29
  268.0356 C15H8O5- -7.85
  269.0435 C15H9O5- -7.55
  270.015 C14H6O6- -7.27
  270.052 C15H10O5- -5.02
  271.0232 C14H7O6- -5.86
  272.0311 C14H8O6- -5.57
  273.0384 C14H9O6- -7.47
  285.0387 C15H9O6- -6.1
  286.0461 C15H10O6- -7.57
  297.0388 C16H9O6- -5.52
  298.0458 C16H10O6- -8.27
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  227.035 319571.75 51
  231.0299 328495.125 53
  240.0428 406296.28125 66
  241.0506 361118.90625 58
  242.0221 380892.78125 61
  243.0299 1862071.875 306
  244.0377 967743.125 158
  255.0299 564965.0 92
  257.0455 660898.4375 108
  259.0248 1158228.25 190
  268.0377 603765.1875 98
  269.0455 1642356.875 269
  270.017 580880.25 94
  270.0534 515273.40625 83
  271.0248 2842410.0 467
  272.0326 5232002.5 862
  273.0404 547449.1875 89
  285.0404 6062396.0 999
  286.0483 997176.0625 163
  297.0404 468347.25 76
  298.0483 799352.125 130
//