ACCESSION: MSBNK-AAFC-AC000161
RECORD_TITLE: Isomarticin; 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$NAME: Isomarticin
CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 3.18
AC$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$SPLASH: splash10-1170-0039000000-77e8c73c3295f3178f01
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  245.0434 C13H9O5+ -4.24
  253.0479 C15H9O4+ -6.43
  271.0588 C15H11O5+ -4.76
  285.0745 C16H13O5+ -4.36
  287.0538 C15H11O6+ -4.18
  289.0696 C15H13O6+ -3.64
  299.0539 C16H11O6+ -3.68
  302.0772 C16H14O6+ -4.23
  303.0851 C16H15O6+ -3.97
  313.0692 C17H13O6+ -4.64
  315.0849 C17H15O6+ -4.46
  317.0641 C16H13O7+ -4.61
  331.0797 C17H15O7+ -4.57
  341.0641 C18H13O7+ -4.29
  359.0745 C18H15O8+ -4.52
  377.0851 C18H17O9+ -4.21
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  245.0444 399611.59375 492
  253.0495 46770.91796875 56
  271.0601 263749.625 324
  285.0757 433434.21875 534
  287.055 536339.3125 661
  289.0707 70867.7265625 86
  299.055 145618.1875 178
  302.0785 573957.75 707
  303.0863 683628.0 843
  313.0707 809765.0 999
  315.0863 274680.21875 338
  317.0656 433564.96875 534
  331.0812 126910.484375 155
  341.0656 593635.75 732
  359.0761 797863.5625 984
  377.0867 779417.25 961
//