ACCESSION: MSBNK-AAFC-AC000537
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 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 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$FOCUSED_ION: BASE_PEAK 313.0719
MS$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$SPLASH: splash10-08gr-0059000000-c775fba7336f05ca272f
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  245.045 C13H9O5+ 2.29
  253.0511 C15H9O4+ 6.21
  259.0613 C14H11O5+ 4.67
  261.0772 C14H13O5+ 5.58
  271.0611 C15H11O5+ 3.73
  285.0768 C16H13O5+ 3.71
  287.0561 C15H11O6+ 3.83
  288.0638 C15H12O6+ 3.38
  289.0717 C15H13O6+ 3.63
  295.0618 C17H11O5+ 5.8
  299.0552 C16H11O6+ 0.67
  302.0791 C16H14O6+ 2.06
  303.0881 C16H15O6+ 5.93
  313.0719 C17H13O6+ 3.99
  315.0882 C17H15O6+ 6.02
  317.0671 C16H13O7+ 4.85
  331.0825 C17H15O7+ 3.88
  335.0775 C16H15O8+ 4.11
  341.067 C18H13O7+ 4.22
  359.0772 C18H15O8+ 3.0
  377.088 C18H17O9+ 3.48
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  245.0444 206961.25 211
  253.0495 93429.140625 94
  259.0601 154124.8125 157
  261.0757 47796.984375 48
  271.0601 476507.28125 488
  285.0757 308933.40625 316
  287.055 359447.1875 368
  288.0628 42459.71484375 42
  289.0707 171680.265625 175
  295.0601 46426.36328125 46
  299.055 167486.515625 171
  302.0785 359935.84375 368
  303.0863 35970.6640625 35
  313.0707 973521.375 999
  315.0863 119141.1328125 121
  317.0656 247133.9375 252
  331.0812 503203.5625 515
  335.0761 48741.6875 49
  341.0656 423961.71875 434
  359.0761 526248.3125 539
  377.0867 229361.875 234
//