MassBank Record: FIO00695



 Beauvericin; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00695
RECORD_TITLE: Beauvericin; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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_30eV_1-1_01_1483.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 30 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$SPLASH: splash10-01ox-0090000200-dd4fdd3d50db30d9e8ae PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 134.096800 5361.000000 38 216.137900 1731.000000 12 234.148300 4140.000000 29 244.133000 141102.000000 999 245.136300 21535.000000 152 246.138900 2161.000000 15 262.143700 105073.000000 744 263.146800 16433.000000 116 264.149400 1727.000000 12 362.196400 5615.000000 40 441.238700 3899.000000 28 495.285500 2354.000000 17 523.280400 12193.000000 86 524.283800 3986.000000 28 541.290700 8357.000000 59 542.293700 2605.000000 18 623.332600 12939.000000 92 624.335600 4765.000000 34 656.369500 2926.000000 21 756.421500 3685.000000 26 757.424600 1796.000000 13 784.416500 41492.000000 294 785.419600 19549.000000 138 786.422300 5392.000000 38 //