ACCESSION: MSBNK-NaToxAq-NA002571
RECORD_TITLE: Beauvericin; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+
DATE: 2020.02.21
AUTHORS: Tobias Schulze, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2020 by Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 2334

CH$NAME: Beauvericin
CH$NAME: (3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₄₅H₅₇N₃O₉
CH$EXACT_MASS: 783.4095
CH$SMILES: CC(C)[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)Cc2ccccc2)C)C(C)C)Cc3ccccc3)C)C(C)C)Cc4ccccc4)C
CH$IUPAC: InChI=1S/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3/t34-,35-,36-,37+,38+,39+/m0/s1
CH$LINK: CAS 26048-05-5
CH$LINK: CHEBI 3000
CH$LINK: PUBCHEM CID:3007984
CH$LINK: INCHIKEY GYSCAQFHASJXRS-FFCOJMSVSA-N
CH$LINK: CHEMSPIDER 2277520
CH$LINK: COMPTOX DTXSID00891834

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.556 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 806.3992
MS$FOCUSED_ION: PRECURSOR_M/Z 784.4168
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.14.1

PK$SPLASH: splash10-001i-0000000900-fe0c3b883cc4f690ab2a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  244.1339 C15H18NO2+ 2 244.1332 2.84
  784.4169 C45H58N3O9+ 1 784.4168 0.21
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  244.1339 1523.8 35
  784.4169 42358.6 999
//