ACCESSION: MSBNK-Fiocruz-FIO00695
RECORD_TITLE: Beauvericin; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
DATE: 2016.01.19 (Created 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_MODE 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$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% formic acid

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
//