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MassBank Record: MSBNK-HBM4EU-HB003846

Deoxybrevianamide E; LC-ESI-ITFT; MS2; CE: 15%; R=7500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-HBM4EU-HB003846
RECORD_TITLE: Deoxybrevianamide E; LC-ESI-ITFT; MS2; CE: 15%; 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: 351.1947
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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 18.048 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$FOCUSED_ION: BASE_PEAK 352.2022
MS$FOCUSED_ION: PRECURSOR_M/Z 352.202
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 11179958.49219
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$SPLASH: splash10-0ue9-0179000000-dfe329b92fb3b696550e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  130.0649 C9H8N+ 1 130.0651 -2.1
  144.0809 C10H10N+ 1 144.0808 1.02
  186.1272 C13H16N+ 1 186.1277 -2.69
  198.1276 C14H16N+ 1 198.1277 -0.64
  200.1429 C14H18N+ 1 200.1434 -2.29
  268.1453 C16H18N3O+ 2 268.1444 3.08
  284.139 C16H18N3O2+ 1 284.1394 -1.07
  296.1392 C17H18N3O2+ 1 296.1394 -0.49
  352.2014 C21H26N3O2+ 1 352.202 -1.44
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  130.0649 15003.8 15
  144.0809 3831.1 3
  186.1272 5290.5 5
  198.1276 166528.2 170
  200.1429 4261.6 4
  268.1453 7286.2 7
  284.139 589002.6 603
  296.1392 221806.1 227
  352.2014 974447.1 999
//

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