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MassBank Record: MSBNK-HBM4EU-HB003904

Aspergillimide; LC-ESI-ITFT; MS2; CE: 20%; R=7500; [M+H]+

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

ACCESSION: MSBNK-HBM4EU-HB003904
RECORD_TITLE: Aspergillimide; LC-ESI-ITFT; MS2; CE: 20%; 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 129

CH$NAME: Aspergillimide
CH$NAME: 1`,6,10,10,13-pentamethylspiro[3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane-11,3`-pyrrolidine]-2`,5`,14-trione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H29N3O3
CH$EXACT_MASS: 359.2209
CH$SMILES: CC1CCN2C13CC4C(C5(CC(=O)N(C5=O)C)CC4(C2)N(C3=O)C)(C)C
CH$IUPAC: InChI=1S/C20H29N3O3/c1-12-6-7-23-11-19-10-18(9-14(24)21(4)15(18)25)17(2,3)13(19)8-20(12,23)16(26)22(19)5/h12-13H,6-11H2,1-5H3
CH$LINK: CAS 195966-93-9
CH$LINK: PUBCHEM CID:77916068
CH$LINK: INCHIKEY RTNMRJRMTGSUAE-UHFFFAOYSA-N

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$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 9.284 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$FOCUSED_ION: BASE_PEAK 360.2275
MS$FOCUSED_ION: PRECURSOR_M/Z 360.2282
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 60398801.55859
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$SPLASH: splash10-03di-0009000000-a5e03de4c43747aae851
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  269.2106 C16H29O3+ 2 269.2111 -1.93
  332.2324 C19H30N3O2+ 1 332.2333 -2.66
  360.2274 C20H30N3O3+ 1 360.2282 -2.26
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  269.2106 12642.8 1
  332.2324 99999.9 9
  360.2274 11071851 999
//

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