ACCESSION: MSBNK-HBM4EU-HB003848
RECORD_TITLE: Deoxybrevianamide E; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 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: splash10-000t-0891000000-7018b01be7bf82565f35
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0697 C5H9+ 1 69.0699 -3.18
70.0651 C4H8N+ 1 70.0651 -0.54
115.0863 C5H11N2O+ 1 115.0866 -2.45
125.0704 C6H9N2O+ 1 125.0709 -4.12
130.0651 C9H8N+ 1 130.0651 -0.35
132.0807 C9H10N+ 1 132.0808 -0.51
144.0811 C10H10N+ 1 144.0808 2.19
153.0658 C7H9N2O2+ 1 153.0659 -0.2
170.0599 C11H8NO+ 1 170.06 -0.73
186.128 C13H16N+ 1 186.1277 1.24
198.1276 C14H16N+ 1 198.1277 -0.49
200.1434 C14H18N+ 1 200.1434 0.07
238.1226 C16H16NO+ 1 238.1226 -0.27
239.1183 C15H15N2O+ 1 239.1179 1.6
268.1444 C16H18N3O+ 1 268.1444 -0.22
284.1391 C16H18N3O2+ 1 284.1394 -0.75
296.1393 C17H18N3O2+ 1 296.1394 -0.28
352.2016 C21H26N3O2+ 1 352.202 -1.01
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
69.0697 5013.3 7
70.0651 2167.4 3
115.0863 4422.8 6
125.0704 4889 7
130.0651 198507.2 287
132.0807 19670.9 28
144.0811 8898 12
153.0658 7523.3 10
170.0599 17438.4 25
186.128 10321.4 14
198.1276 690757.1 999
200.1434 15976.9 23
238.1226 12404.6 17
239.1183 2928.5 4
268.1444 38503.1 55
284.1391 640641.2 926
296.1393 298801.2 432
352.2016 137998.1 199
//
