ACCESSION: MSBNK-HBM4EU-HB003563
RECORD_TITLE: Beauvericin; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+
DATE: 2021.10.11
AUTHORS: Laurent Debrauwer, Emilien L. Jamin, Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
LICENSE: CC0
COPYRIGHT: Copyright (c) 2021 by Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 27

CH$NAME: Beauvericin
CH$NAME: Cyclo[DL-OVal-DL-N(Me)Phe-DL-OVal-DL-N(Me)Phe-DL-OVal-DL-N(Me)Phe]
CH$NAME: 3,9,15-tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₄₅H₅₇N₃O₉
CH$EXACT_MASS: 783.4095
CH$SMILES: CC(C)C1C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C
CH$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
CH$LINK: CAS 26048-05-5
CH$LINK: KEGG C11590
CH$LINK: PUBCHEM CID:105014
CH$LINK: INCHIKEY GYSCAQFHASJXRS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 94757

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME Hypersil GOLD C18 1.9 um 100 x 2.1 mm Thermo Fisher Scientific
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 0/100 at 30 min, 0/100 at 35 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 26.983 min
AC$CHROMATOGRAPHY: SOLVENT A water with 5% methanol and 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% acetic acid

MS$FOCUSED_ION: BASE_PEAK 784.4193
MS$FOCUSED_ION: PRECURSOR_M/Z 784.4168
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 27361940.61523
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 3.2.0

PK$SPLASH: splash10-001i-0900000000-8bb3be6fe9551baa98d4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.1256 CH16N2O+ 1 72.1257 -1.47
  134.0965 C9H12N+ 1 134.0964 0.55
  143.0858 C11H11+ 1 143.0855 2.24
  180.1026 C10H14NO2+ 1 180.1019 3.91
  234.1494 C14H20NO2+ 1 234.1489 2.16
  244.1336 C15H18NO2+ 1 244.1332 1.57
  262.1429 C15H20NO3+ 1 262.1438 -3.35
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  72.1256 2663.4 2
  134.0965 1285690.6 999
  143.0858 8804.1 6
  180.1026 8623 6
  234.1494 9811.2 7
  244.1336 105093.5 81
  262.1429 5940.6 4
//