ACCESSION: MSBNK-AAFC-AC000162
RECORD_TITLE: Isomarticin; 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$NAME: Isomarticin
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₁₈H₁₆O₉
CH$EXACT_MASS: 376.07941
CH$SMILES: CC12CC3=C(C4=C(C(=O)C=C(C4=O)OC)C(=C3C(O1)C[C@@H](O2)C(=O)O)O)O
CH$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)/t8?,10-,18?/m1/s1
CH$LINK: INCHIKEY HNMWDXUKPJZOQD-XPBDJYBLSA-N
CH$LINK: CAS 19196-46-4
CH$LINK: COMPTOX DTXSID20891811
CH$LINK: CHEMSPIDER 2341396
CH$LINK: PUBCHEM CID:3084308

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$CHROMATOGRAPHY: RETENTION_TIME 3.18
AC$CHROMATOGRAPHY: NAPS_RTI 952
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 313.0692
MS$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$SPLASH: splash10-02ga-0097000000-5b578e86b3b9dfbfb2ed
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  243.0643 C14H11O4+ -3.62
  245.0434 C13H9O5+ -4.24
  253.0485 C15H9O4+ -4.06
  259.0591 C14H11O5+ -3.82
  260.067 C14H12O5+ -3.52
  261.0747 C14H13O5+ -3.99
  271.0589 C15H11O5+ -4.39
  285.0745 C16H13O5+ -4.36
  287.0538 C15H11O6+ -4.18
  289.0698 C15H13O6+ -2.95
  295.0589 C17H11O5+ -4.03
  299.0538 C16H11O6+ -4.01
  302.0771 C16H14O6+ -4.56
  303.0849 C16H15O6+ -4.63
  313.0692 C17H13O6+ -4.64
  315.0849 C17H15O6+ -4.46
  317.0643 C16H13O7+ -3.98
  323.0534 C18H11O6+ -4.95
  331.0801 C17H15O7+ -3.36
  341.0642 C18H13O7+ -3.99
  359.0746 C18H15O8+ -4.24
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  243.0652 85969.96875 57
  245.0444 542198.4375 369
  253.0495 222587.125 150
  259.0601 230398.71875 156
  260.0679 58485.38671875 38
  261.0757 59888.2734375 39
  271.0601 1111962.625 758
  285.0757 673438.6875 458
  287.055 863045.375 588
  289.0707 98504.6875 66
  295.0601 91599.6484375 61
  299.055 345668.8125 235
  302.0785 620238.875 422
  303.0863 120070.484375 80
  313.0707 1464687.5 999
  315.0863 288456.21875 195
  317.0656 532210.875 362
  323.055 63565.78125 42
  331.0812 78515.4921875 52
  341.0656 539877.75 367
  359.0761 156798.546875 106
//