ACCESSION: MSBNK-HBM4EU-HB003849
RECORD_TITLE: Deoxybrevianamide E; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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-0930000000-41b90bab6a12e7091f43
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0699 C5H9+ 1 69.0699 0.46
115.0871 C5H11N2O+ 1 115.0866 4.24
118.0651 C8H8N+ 1 118.0651 -0.61
125.0709 C6H9N2O+ 1 125.0709 -0.22
130.0651 C9H8N+ 1 130.0651 0.12
132.0808 C9H10N+ 1 132.0808 -0.17
144.0808 C10H10N+ 1 144.0808 0.17
153.0658 C7H9N2O2+ 1 153.0659 -0.6
155.0814 C7H11N2O2+ 1 155.0815 -0.35
156.0805 C11H10N+ 1 156.0808 -1.84
159.0918 C10H11N2+ 1 159.0917 0.48
170.0601 C11H8NO+ 1 170.06 0.62
171.0916 C11H11N2+ 1 171.0917 -0.4
173.1067 C11H13N2+ 1 173.1073 -3.74
182.0599 C12H8NO+ 1 182.06 -0.94
183.1049 C13H13N+ 1 183.1043 3.46
186.1276 C13H16N+ 1 186.1277 -0.72
198.1277 C14H16N+ 1 198.1277 -0.03
199.0866 C12H11N2O+ 1 199.0866 0.27
200.1435 C14H18N+ 1 200.1434 0.38
223.1224 C15H15N2+ 1 223.123 -2.69
238.1226 C16H16NO+ 1 238.1226 -0.14
239.1172 C15H15N2O+ 1 239.1179 -2.73
250.1339 C16H16N3+ 1 250.1339 0.27
268.1447 C16H18N3O+ 2 268.1444 1.14
284.1393 C16H18N3O2+ 1 284.1394 -0.1
296.1395 C17H18N3O2+ 1 296.1394 0.34
352.2021 C21H26N3O2+ 1 352.202 0.29
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
69.0699 10140.5 13
115.0871 4060.8 5
118.0651 3907.3 5
125.0709 13651.3 18
130.0651 488692.8 646
132.0808 34974.3 46
144.0808 12836.3 16
153.0658 13887.7 18
155.0814 7923.6 10
156.0805 11452.5 15
159.0918 10590.9 14
170.0601 49824.4 65
171.0916 5348.2 7
173.1067 5181.2 6
182.0599 11261.9 14
183.1049 2480.8 3
186.1276 7306.7 9
198.1277 754650.6 999
199.0866 14145.1 18
200.1435 8357.5 11
223.1224 7397.9 9
238.1226 19834.1 26
239.1172 3924.2 5
250.1339 7185 9
268.1447 51693.2 68
284.1393 226626.4 300
296.1395 197199.5 261
352.2021 25505.5 33
//
