ACCESSION: MSBNK-AAFC-AC000164
RECORD_TITLE: Isomarticin; LC-ESI-ITFT; MS2; CE: 50; 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 50(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$SPLASH: splash10-05g0-0090000000-9181ef5ed5178451df1b
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  167.0332 C8H7O4+ -4.05
  169.0642 C12H9O1+ -3.54
  183.0431 C12H7O2+ -5.22
  185.0593 C12H9O2+ -2.2
  189.0538 C11H9O3+ -4.33
  197.0589 C13H9O2+ -4.1
  199.038 C12H7O3+ -4.85
  201.0542 C12H9O3+ -2.08
  211.0381 C13H7O3+ -4.1
  213.0538 C13H9O3+ -3.84
  215.0692 C13H11O3+ -4.98
  216.0406 C12H8O4+ -5.1
  217.0488 C12H9O4+ -3.35
  225.0536 C14H9O3+ -4.52
  227.0331 C13H7O4+ -3.42
  228.0405 C13H8O4+ -5.27
  229.0487 C13H9O4+ -3.61
  231.0643 C13H11O4+ -3.81
  239.0326 C14H7O4+ -5.34
  239.0689 C15H11O3+ -5.73
  241.0487 C14H9O4+ -3.43
  242.0562 C14H10O4+ -4.77
  243.0642 C14H11O4+ -4.03
  244.0355 C13H8O5+ -4.56
  245.0433 C13H9O5+ -4.64
  253.0484 C15H9O4+ -4.46
  255.0635 C15H11O4+ -6.59
  256.0355 C14H8O5+ -4.34
  257.0432 C14H9O5+ -4.82
  257.0793 C15H13O4+ -5.96
  259.059 C14H11O5+ -4.21
  260.0663 C14H12O5+ -6.21
  261.0739 C14H13O5+ -7.06
  267.0638 C16H11O4+ -5.17
  269.043 C15H9O5+ -5.34
  270.051 C15H10O5+ -4.68
  271.0589 C15H11O5+ -4.39
  273.0381 C14H9O6+ -4.57
  281.042 C16H9O5+ -8.67
  285.0746 C16H13O5+ -4.01
  287.0537 C15H11O6+ -4.53
  295.0586 C17H11O5+ -5.05
  298.0458 C16H10O6+ -4.61
  299.0537 C16H11O6+ -4.35
  313.0692 C17H13O6+ -4.64
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  167.0339 63384.54296875 49
  169.0648 49825.88671875 38
  183.0441 59097.80078125 46
  185.0597 46023.01171875 35
  189.0546 63624.515625 50
  197.0597 102091.421875 80
  199.039 47705.07421875 37
  201.0546 46511.89453125 36
  211.039 131727.96875 104
  213.0546 58051.6015625 45
  215.0703 55647.62890625 43
  216.0417 52677.58984375 41
  217.0495 134452.734375 106
  225.0546 205323.671875 163
  227.0339 46838.203125 36
  228.0417 202332.78125 161
  229.0495 138218.953125 109
  231.0652 139736.140625 111
  239.0339 117568.03125 93
  239.0703 54206.453125 42
  241.0495 76645.59375 60
  242.0574 137204.21875 109
  243.0652 345901.96875 276
  244.0366 99348.625 78
  245.0444 282518.5 225
  253.0495 318371.6875 254
  255.0652 46284.6640625 36
  256.0366 275577.1875 219
  257.0444 211727.640625 168
  257.0808 105062.71875 83
  259.0601 644156.3125 515
  260.0679 48439.35546875 37
  261.0757 45136.6328125 35
  267.0652 85930.0078125 67
  269.0444 55915.24609375 43
  270.0523 263338.96875 210
  271.0601 1246968.5 999
  273.0393 51519.19921875 40
  281.0444 42221.4375 32
  285.0757 291413.1875 232
  287.055 688935.5 551
  295.0601 113798.84375 90
  298.0472 78391.65625 61
  299.055 228392.046875 182
  313.0707 300534.65625 240
//