MassBank Record: AC000624



 Stachybocin C; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+Na]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000624
RECORD_TITLE: Stachybocin C; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+Na]+
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$NAME: Stachybocin C CH$NAME: (2S)-2-[(3R,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-6-[(2R,3S,7R,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]hexanoic acid CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C52H70N2O11 CH$EXACT_MASS: 898.49797 CH$SMILES: C[C@@H]1CCC2[C@@]([C@@]13CC4=C(C=C5C(=C4O3)CN(C5=O)[C@@H](CCCCN6CC7=C8C(=C(C=C7C6=O)O)C[C@@]9(O8)[C@@H](CCC1[C@@]9(C[C@H]([C@H](C1(C)C)O)O)C)C)C(=O)O)O)(CC[C@H](C2(C)C)O)C CH$IUPAC: InChI=1S/C52H70N2O11/c1-26-12-14-38-47(3,4)40(58)16-17-49(38,7)51(26)21-30-36(56)20-29-33(42(30)64-51)25-54(45(29)61)34(46(62)63)11-9-10-18-53-24-32-28(44(53)60)19-35(55)31-22-52(65-41(31)32)27(2)13-15-39-48(5,6)43(59)37(57)23-50(39,52)8/h19-20,26-27,34,37-40,43,55-59H,9-18,21-25H2,1-8H3,(H,62,63)/t26-,27-,34+,37-,38?,39?,40-,43-,49+,50+,51-,52-/m1/s1 CH$LINK: INCHIKEY GBUQOBUNFQDAQG-CRDDFVEESA-N CH$LINK: PUBCHEM CID:10677176 CH$LINK: KNAPSACK C00016149
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 30(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$CHROMATOGRAPHY: RETENTION_TIME 4.07 AC$CHROMATOGRAPHY: NAPS_RTI 1456 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 921.4829 MS$FOCUSED_ION: PRECURSOR_M/Z 921.4866 MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ MS$DATA_PROCESSING: DEPROFILE Proteowizard MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
PK$SPLASH: splash10-00di-0000000009-b93c49d810ddfaa7f6e8 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 921.4829 C52H70N2O11Na1+ -4.66 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 921.4872 11274544.0 999 //

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