ACCESSION: MSBNK-HBM4EU-HB003366
RECORD_TITLE: Deoxybrevianamide E; LC-ESI-ITFT; MS2; CE: 50%; 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 109

CH$NAME: Deoxybrevianamide E
CH$NAME: Desoxybrevianamide E
CH$NAME: 3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₂₅N₃O₂
CH$EXACT_MASS: 351.19468
CH$SMILES: CC(C)(C=C)C1=C(C2=CC=CC=C2N1)CC3C(=O)N4CCCC4C(=O)N3
CH$IUPAC: InChI=1S/C21H25N3O2/c1-4-21(2,3)18-14(13-8-5-6-9-15(13)22-18)12-16-20(26)24-11-7-10-17(24)19(25)23-16/h4-6,8-9,16-17,22H,1,7,10-12H2,2-3H3,(H,23,25)
CH$LINK: CAS 34610-68-9
CH$LINK: PUBCHEM CID:607671
CH$LINK: INCHIKEY KUGNSEAHJVSMAJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 528208

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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 18.088 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$FOCUSED_ION: BASE_PEAK 350.1881
MS$FOCUSED_ION: PRECURSOR_M/Z 350.1874
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10705550.72803
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$SPLASH: splash10-0udi-0902000000-f5471c4b9ae7a3ece5ed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  84.0093 C3H2NO2- 1 84.0091 1.77
  110.0611 C6H8NO- 1 110.0611 -0.78
  124.0408 C6H6NO2- 1 124.0404 3.04
  125.0359 C5H5N2O2- 1 125.0357 1.87
  135.0565 C7H7N2O- 1 135.0564 1.1
  152.0589 C7H8N2O2- 1 152.0591 -1.17
  153.067 C7H9N2O2- 1 153.067 0.58
  201.0904 C11H11N3O- 1 201.0908 -1.64
  350.1876 C21H24N3O2- 1 350.1874 0.53
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  84.0093 12545 12
  110.0611 3649.7 3
  124.0408 24229.3 24
  125.0359 106469.8 106
  135.0565 7733.6 7
  152.0589 4233.3 4
  153.067 996963.8 999
  201.0904 4765.8 4
  350.1876 324562.3 325
//