ACCESSION: MSBNK-HBM4EU-HB003851
RECORD_TITLE: Deoxybrevianamide E; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-001j-0900000000-f892a677d4098fa6871b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0698 C5H9+ 1 69.0699 -1.3
70.0649 C4H8N+ 1 70.0651 -3.59
125.0707 C6H9N2O+ 1 125.0709 -2.17
130.065 C9H8N+ 1 130.0651 -0.93
132.0806 C9H10N+ 1 132.0808 -1.09
143.073 C10H9N+ 1 143.073 0.68
144.0806 C10H10N+ 1 144.0808 -0.88
153.0656 C7H9N2O2+ 1 153.0659 -1.7
156.0807 C11H10N+ 1 156.0808 -0.47
159.0915 C10H11N2+ 1 159.0917 -0.96
169.0881 C12H11N+ 1 169.0886 -3.05
170.0599 C11H8NO+ 1 170.06 -0.82
171.0915 C11H11N2+ 1 171.0917 -0.84
173.1071 C11H13N2+ 1 173.1073 -1.44
182.0597 C12H8NO+ 1 182.06 -1.69
183.104 C13H13N+ 1 183.1043 -1.38
196.1118 C14H14N+ 1 196.1121 -1.46
198.1275 C14H16N+ 1 198.1277 -1.11
199.0867 C12H11N2O+ 1 199.0866 0.73
200.143 C14H18N+ 1 200.1434 -1.84
223.123 C15H15N2+ 1 223.123 0.26
238.1223 C16H16NO+ 1 238.1226 -1.61
250.1338 C16H16N3+ 1 250.1339 -0.34
268.1433 C16H18N3O+ 1 268.1444 -4.2
296.1396 C17H18N3O2+ 1 296.1394 0.85
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
69.0698 10144 24
70.0649 4708.7 11
125.0707 10258.3 25
130.065 405771.2 999
132.0806 16297.1 40
143.073 24042.6 59
144.0806 20053.6 49
153.0656 7479.4 18
156.0807 26296.7 64
159.0915 15703.8 38
169.0881 12565.1 30
170.0599 39758.8 97
171.0915 25261.9 62
173.1071 5922.6 14
182.0597 22604.2 55
183.104 31653.2 77
196.1118 9474.5 23
198.1275 365484.8 899
199.0867 17897.9 44
200.143 1768.3 4
223.123 5081.3 12
238.1223 5582.9 13
250.1338 5862.7 14
268.1433 10389.9 25
296.1396 27185.1 66
//
