MassBank Record: FIO00694



 Beauvericin; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00694
RECORD_TITLE: Beauvericin; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
DATE: 2016.01.19 (2014.10.02)
AUTHORS: , Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CBA19_Beauvericin_pos_20eV_1-1_01_1374.txt

CH$NAME: Beauvericin CH$COMPOUND_CLASS: Natural Product; Peptide derivatives CH$FORMULA: C45H57N3O9 CH$EXACT_MASS: 783.40948 CH$SMILES: O(C(C(C)C)4)C(C(N(C)C(=O)C(OC(C(N(C)C(=O)C(OC(C(N(C)C(=O)4)Cc(c3)cccc3)=O)C(C)C)Cc(c2)cccc2)=O)C(C)C)Cc(c1)cccc1)=O CH$IUPAC: InChI=1S/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3 CH$LINK: CAS 26048-05-5 CH$LINK: CHEBI 3000 CH$LINK: CHEMSPIDER 2277520 CH$LINK: KEGG C11590 CH$LINK: KNAPSACK C00027924 CH$LINK: NIKKAJI J21.174E CH$LINK: PUBCHEM 13755 CH$LINK: INCHIKEY GYSCAQFHASJXRS-UHFFFAOYSA-N
AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD CID AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: NEBULIZER 2.0 bar AC$CHROMATOGRAPHY: COLUMN_NAME Supelco Titan C18 1.9um AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C AC$CHROMATOGRAPHY: FLOW_GRADIENT 5-100%B in 12min AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min AC$CHROMATOGRAPHY: SOLVENT 0.1% formic acid in water (A) and Acetonitrile (B)
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: FIND_PEAK local MS$DATA_PROCESSING: WHOLE Mass++ 2.7.2
PK$SPLASH: splash10-001r-0010000900-f90d79a1a6d42df39199 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 244.132800 36245.000000 195 245.136000 5199.000000 28 262.143300 19242.000000 103 263.146900 3176.000000 17 523.279900 2403.000000 13 541.290400 7021.000000 38 542.293800 2543.000000 14 623.332100 2123.000000 11 756.421500 3142.000000 17 784.416100 185835.000000 999 785.419300 89955.000000 484 786.421900 25834.000000 139 787.425000 4634.000000 25 802.426400 7492.000000 40 803.428800 3366.000000 18 //