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MassBank Record: MSBNK-HBM4EU-HB003164

Roquefortine E; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M-H]-

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

ACCESSION: MSBNK-HBM4EU-HB003164
RECORD_TITLE: Roquefortine 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 61

CH$NAME: Roquefortine E
CH$NAME: 9-(2-methylbut-3-en-2-yl)-4-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C27H31N5O2
CH$EXACT_MASS: 457.24778
CH$SMILES: CC(C)(C=C)C1=C(N=CN1)C=C2C(=O)N3C(CC4(C3NC5=CC=CC=C54)C(C)(C)C=C)C(=O)N2
CH$IUPAC: InChI=1S/C27H31N5O2/c1-7-25(3,4)21-18(28-15-29-21)13-19-23(34)32-20(22(33)30-19)14-27(26(5,6)8-2)16-11-9-10-12-17(16)31-24(27)32/h7-13,15,20,24,31H,1-2,14H2,3-6H3,(H,28,29)(H,30,33)
CH$LINK: CAS 871982-52-4
CH$LINK: PUBCHEM CID:73201025
CH$LINK: INCHIKEY YOEIOWQHMDDCDD-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 NEGATIVE
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 18.851 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$FOCUSED_ION: BASE_PEAK 456.2391
MS$FOCUSED_ION: PRECURSOR_M/Z 456.2405
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5912989.139404
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$SPLASH: splash10-0a4i-0000900000-ed5f9c42eb0699d479f0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  456.2386 C27H30N5O2- 1 456.2405 -4.11
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  456.2386 620466.4 999
//

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