ACCESSION: MSBNK-AAFC-AC000536
RECORD_TITLE: Marticin; LC-ESI-ITFT; MS2; CE: 20; 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 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 20(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$FOCUSED_ION: BASE_PEAK 377.0883
MS$FOCUSED_ION: PRECURSOR_M/Z 377.0861
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$SPLASH: splash10-004i-0019000000-bf8f2a7f7b2d917fb55d
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  245.0452 C13H9O5+ 3.11
  271.0603 C15H11O5+ 0.77
  285.0769 C16H13O5+ 4.06
  287.056 C15H11O6+ 3.48
  289.0721 C15H13O6+ 5.01
  299.057 C16H11O6+ 6.69
  302.0797 C16H14O6+ 4.05
  303.0875 C16H15O6+ 3.95
  313.0719 C17H13O6+ 3.99
  315.0871 C17H15O6+ 2.53
  317.0669 C16H13O7+ 4.22
  331.0823 C17H15O7+ 3.28
  341.0668 C18H13O7+ 3.63
  359.0776 C18H15O8+ 4.11
  377.0883 C18H17O9+ 4.28
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  245.0444 182550.953125 89
  271.0601 175094.421875 85
  285.0757 238103.5625 117
  287.055 263463.40625 129
  289.0707 65726.1796875 31
  299.055 69340.5703125 33
  302.0785 308001.71875 151
  303.0863 260750.015625 128
  313.0707 477520.3125 235
  315.0863 116432.71875 56
  317.0656 229712.09375 112
  331.0812 466378.15625 230
  341.0656 372777.6875 183
  359.0761 918770.6875 454
  377.0867 2017407.375 999
//