ACCESSION: MSBNK-Fiocruz-FIO00694
RECORD_TITLE: Beauvericin; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
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_20eV_1-1_01_1374.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 20 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$SPLASH: splash10-001r-0010000900-f90d79a1a6d42df39199
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  244.132800 36245.000000 195
  245.136000 5199.000000 28
  262.143300 19242.000000 103
  263.146900 3176.000000 17
  523.279900 2403.000000 13
  541.290400 7021.000000 38
  542.293800 2543.000000 14
  623.332100 2123.000000 11
  756.421500 3142.000000 17
  784.416100 185835.000000 999
  785.419300 89955.000000 484
  786.421900 25834.000000 139
  787.425000 4634.000000 25
  802.426400 7492.000000 40
  803.428800 3366.000000 18
//