ACCESSION: MSBNK-AAFC-AC000160
RECORD_TITLE: Isomarticin; LC-ESI-ITFT; MS2; CE: 10; 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: 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 10(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$FOCUSED_ION: BASE_PEAK 377.0852
MS$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$SPLASH: splash10-004i-0009000000-3dbc90a5a586587e8e77
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  245.0434 C13H9O5+ -4.24
  285.075 C16H13O5+ -2.6
  287.0537 C15H11O6+ -4.53
  302.0773 C16H14O6+ -3.9
  303.0852 C16H15O6+ -3.64
  313.0694 C17H13O6+ -4.0
  317.0642 C16H13O7+ -4.3
  331.0798 C17H15O7+ -4.27
  341.0643 C18H13O7+ -3.7
  359.0747 C18H15O8+ -3.97
  377.0852 C18H17O9+ -3.94
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  245.0444 100611.0234375 48
  285.0757 108383.3515625 52
  287.055 186971.3125 91
  302.0785 176005.546875 86
  303.0863 521654.3125 257
  313.0707 158740.484375 77
  317.0656 102485.25 49
  331.0812 78256.4453125 37
  341.0656 158169.078125 77
  359.0761 514651.84375 253
  377.0867 2020559.5 999
//