MassBank Record: FIO00697



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

ACCESSION: FIO00697
RECORD_TITLE: Beauvericin; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
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_50eV_1-1_01_1485.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 50 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$SPLASH: splash10-01po-0391000000-12d773e49fa862421d8c PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 134.097200 88977.000000 686 135.100200 7636.000000 59 180.101900 4212.000000 32 216.138100 9177.000000 71 217.141300 1474.000000 11 234.148600 28114.000000 217 235.152000 4146.000000 32 244.133100 129649.000000 999 245.136400 18887.000000 146 246.138900 1705.000000 13 262.143800 77961.000000 601 263.146900 11838.000000 91 280.154400 4642.000000 36 344.185700 1684.000000 13 362.196500 31530.000000 243 363.200000 6589.000000 51 395.233200 4267.000000 33 423.228200 1856.000000 14 441.239100 1655.000000 13 523.280300 4678.000000 36 524.283200 1372.000000 11 //