MassBank Record: FIO00696



 Beauvericin; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00696
RECORD_TITLE: Beauvericin; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
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_40eV_1-1_01_1376.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 40 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$SPLASH: splash10-01ox-0190000000-833b457f6df84aff69ce PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 134.096700 54010.000000 222 135.099400 3599.000000 15 180.101300 2807.000000 12 216.137700 9421.000000 39 234.148100 29398.000000 121 235.151300 4029.000000 17 244.132700 242719.000000 999 245.135800 36521.000000 150 246.138700 3011.000000 12 262.143200 172611.000000 710 263.146400 26800.000000 110 264.148500 2841.000000 12 280.153600 5923.000000 24 344.185100 2913.000000 12 362.195700 28841.000000 119 363.199200 6371.000000 26 395.232000 4305.000000 18 423.226800 3213.000000 13 441.237600 7736.000000 32 495.284600 2705.000000 11 523.278800 22802.000000 94 524.282100 7195.000000 30 623.331100 15860.000000 65 624.334200 6798.000000 28 656.367400 5899.000000 24 784.414300 3108.000000 13 //