ACCESSION: MSBNK-Fiocruz-FIO00697
RECORD_TITLE: Beauvericin; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
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_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_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$SPLASH: splash10-01po-0391000000-12d773e49fa862421d8c
PK$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
//