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MassBank Record: MSBNK-AAFC-AC000538

Marticin; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-AAFC-AC000538
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 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 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$FOCUSED_ION: BASE_PEAK 313.072
MS$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$SPLASH: splash10-01w0-0093000000-305f2d1baa9c2f3b473a
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  211.0401 C13H7O3+ 5.37
  227.0713 C14H11O3+ 4.54
  229.0505 C13H9O4+ 4.24
  243.0661 C14H11O4+ 3.78
  245.0454 C13H9O5+ 3.93
  253.0507 C15H9O4+ 4.63
  255.0648 C15H11O4+ -1.49
  257.046 C14H9O5+ 6.08
  257.0807 C15H13O4+ -0.51
  259.0622 C14H11O5+ 8.14
  261.0764 C14H13O5+ 2.52
  270.0542 C15H10O5+ 7.17
  271.0614 C15H11O5+ 4.83
  273.0756 C15H13O5+ -0.52
  285.0773 C16H13O5+ 5.47
  287.0563 C15H11O6+ 4.53
  288.0642 C15H12O6+ 4.77
  289.0713 C15H13O6+ 2.24
  295.0627 C17H11O5+ 8.85
  298.0482 C16H10O6+ 3.44
  299.0557 C16H11O6+ 2.34
  301.0356 C15H9O7+ 4.46
  302.0802 C16H14O6+ 5.7
  313.072 C17H13O6+ 4.31
  315.0877 C17H15O6+ 4.43
  316.0594 C16H12O7+ 5.26
  317.0671 C16H13O7+ 4.85
  331.0818 C17H15O7+ 1.77
  341.0672 C18H13O7+ 4.8
  359.0781 C18H15O8+ 5.5
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  94.2898 23024.185546875 31
  123.96 24859.234375 34
  211.039 25272.86328125 34
  227.0703 29160.4296875 40
  229.0495 37641.80078125 52
  233.2947 23701.611328125 32
  243.0652 108236.078125 152
  245.0444 168568.15625 238
  253.0495 168442.265625 238
  255.0652 27696.583984375 38
  257.0444 43315.26171875 60
  257.0808 27279.6796875 37
  259.0601 303567.75 430
  261.0757 112884.40625 159
  270.0523 37248.81640625 51
  271.0601 678706.5 963
  273.0757 25999.40625 35
  285.0757 330736.8125 469
  287.055 475317.5625 674
  288.0628 137509.0625 194
  289.0707 212888.609375 301
  295.0601 54385.3984375 76
  298.0472 108191.4921875 152
  299.055 223344.96875 316
  301.0343 40260.640625 56
  301.5258 25509.76953125 35
  302.0785 329466.75 467
  313.0707 703680.6875 999
  315.0863 29737.322265625 41
  316.0577 52165.9609375 73
  317.0656 48830.2734375 68
  331.0812 56908.32421875 79
  341.0656 143786.71875 203
  359.0761 32593.732421875 45
//

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