MassBank Record: AC000163



 isomarticin; LC-ESI-ITFT; MS2; CE=35; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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, 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 35 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: splash10-01w1-0094000000-e72816b12cbc1416f7b3 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 //