ACCESSION: MSBNK-HBM4EU-HB003850
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: 351.1947
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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 18.048 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-0910000000-51f0b9c87e974ed12dbc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0698 C5H9+ 1 69.0699 -1.08
70.0649 C4H8N+ 1 70.0651 -2.72
115.0871 C5H11N2O+ 1 115.0866 4.11
118.0656 C8H8N+ 1 118.0651 4.43
125.0712 C6H9N2O+ 1 125.0709 2.1
130.0651 C9H8N+ 1 130.0651 0.01
132.0808 C9H10N+ 1 132.0808 0.41
143.0728 C10H9N+ 1 143.073 -1.34
144.081 C10H10N+ 1 144.0808 1.66
153.0661 C7H9N2O2+ 1 153.0659 1.39
155.0808 C7H11N2O2+ 1 155.0815 -4.68
156.081 C11H10N+ 1 156.0808 1.39
159.0917 C10H11N2+ 1 159.0917 0.09
169.0882 C12H11N+ 1 169.0886 -2.6
170.0602 C11H8NO+ 1 170.06 0.7
171.0919 C11H11N2+ 1 171.0917 1.21
173.1072 C11H13N2+ 1 173.1073 -0.83
182.0601 C12H8NO+ 1 182.06 0.48
183.1041 C13H13N+ 1 183.1043 -0.88
186.1286 C13H16N+ 1 186.1277 4.93
196.1117 C14H14N+ 1 196.1121 -2.08
198.1277 C14H16N+ 1 198.1277 -0.03
199.0866 C12H11N2O+ 1 199.0866 0.27
200.1434 C14H18N+ 1 200.1434 0.15
223.1227 C15H15N2+ 1 223.123 -1.39
238.1224 C16H16NO+ 1 238.1226 -0.97
250.1338 C16H16N3+ 1 250.1339 -0.4
268.1446 C16H18N3O+ 2 268.1444 0.58
284.1394 C16H18N3O2+ 1 284.1394 0.11
296.1395 C17H18N3O2+ 1 296.1394 0.44
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
69.0698 11265 20
70.0649 2304.7 4
115.0871 3924.4 7
118.0656 3682.7 6
125.0712 8256.3 15
130.0651 451899.4 829
132.0808 23720.6 43
143.0728 9663.4 17
144.081 16090.9 29
153.0661 12418.7 22
155.0808 10277.9 18
156.081 21906.3 40
159.0917 16059.2 29
169.0882 4420.1 8
170.0602 50678.2 92
171.0919 15342.9 28
173.1072 8651.7 15
182.0601 15066.6 27
183.1041 13226.8 24
186.1286 3666.1 6
196.1117 3507.9 6
198.1277 544485.4 999
199.0866 18272.7 33
200.1434 3307.7 6
223.1227 8537.6 15
238.1224 12359.4 22
250.1338 8981.7 16
268.1446 25426.1 46
284.1394 28036.8 51
296.1395 85821.9 157
//
