MassBank Record: AC000164



 isomarticin; LC-ESI-ITFT; MS2; CE=50; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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, Justin B., and Mark W. Sumarah. Analytical and bioanalytical chemistry 408.12 (2016): 3083-3091.
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=1/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$LINK INCHIKEY: CH$LINK: CAS 19196-46-4
AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM AC$CHROMATOGRAPHY: FLOW GRADIENT 00:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1 AC$CHROMATOGRAPHY: RETENTION_TIME 3.3 AC$CHROMATOGRAPHY: NAPS_RTI 904 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: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-05g0-0090000000-ae7b45456bfa285ca1fb 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 //