ACCESSION: MSBNK-AAFC-AC000163
RECORD_TITLE: Isomarticin; LC-ESI-ITFT; MS2; CE: 35; 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 35(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$FOCUSED_ION: BASE_PEAK 271.0589
MS$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$SPLASH: splash10-01w1-0094000000-749bde06ed0acad189f9
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  225.0537 C14H9O3+ -4.08
  239.0324 C14H7O4+ -6.17
  243.0641 C14H11O4+ -4.44
  245.0434 C13H9O5+ -4.24
  253.0484 C15H9O4+ -4.46
  255.0645 C15H11O4+ -2.67
  256.0354 C14H8O5+ -4.73
  257.0434 C14H9O5+ -4.04
  257.0798 C15H13O4+ -4.01
  259.059 C14H11O5+ -4.21
  260.0669 C14H12O5+ -3.91
  261.0752 C14H13O5+ -2.08
  270.051 C15H10O5+ -4.68
  271.0589 C15H11O5+ -4.39
  285.0745 C16H13O5+ -4.36
  287.0538 C15H11O6+ -4.18
  289.0693 C15H13O6+ -4.68
  295.059 C17H11O5+ -3.69
  299.0538 C16H11O6+ -4.01
  302.0771 C16H14O6+ -4.56
  313.0692 C17H13O6+ -4.64
  315.0849 C17H15O6+ -4.46
  317.0643 C16H13O7+ -3.98
  323.0534 C18H11O6+ -4.95
  326.0412 C17H10O7+ -2.71
  331.0799 C17H15O7+ -3.97
  341.0642 C18H13O7+ -3.99
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  225.0546 66777.6328125 40
  239.0339 60984.21875 37
  243.0652 170557.265625 106
  245.0444 580300.8125 363
  253.0495 345008.28125 215
  255.0652 54592.671875 33
  256.0366 63766.94140625 39
  257.0444 68320.1640625 41
  257.0808 66797.6953125 40
  259.0601 503078.8125 314
  260.0679 72004.3515625 44
  261.0757 72601.9375 44
  270.0523 68993.7890625 42
  271.0601 1593220.75 999
  285.0757 731487.25 458
  287.055 1035884.4375 649
  289.0707 125320.7890625 77
  295.0601 127062.375 78
  299.055 471782.1875 295
  302.0785 492655.96875 308
  313.0707 1338035.0 838
  315.0863 231619.453125 144
  317.0656 381693.59375 238
  323.055 82176.7578125 50
  326.0421 56322.34765625 34
  331.0812 57618.3046875 35
  341.0656 324952.71875 202
//