ACCESSION: MSBNK-Fiocruz-FIO00696
RECORD_TITLE: Beauvericin; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
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_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_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$SPLASH: splash10-01ox-0190000000-833b457f6df84aff69ce
PK$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
//