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MassBank Record: MSBNK-HBM4EU-HB003738

Verrucofortine; 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-HB003738
RECORD_TITLE: Verrucofortine; 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 81

CH$NAME: Verrucofortine
CH$NAME: 6-Acetyl-10b-(1,1-dimethyl-2-propenyl)-3-isobutyl-6,10b,11,11a-tetrahydro-2H-pyrazino[2`,1`:5,1]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione
CH$NAME: 16-acetyl-9-(2-methylbut-3-en-2-yl)-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H31N3O3
CH$EXACT_MASS: 409.2365
CH$SMILES: CC(C)CC1C(=O)N2C(CC3(C2N(C4=CC=CC=C43)C(=O)C)C(C)(C)C=C)C(=O)N1
CH$IUPAC: InChI=1S/C24H31N3O3/c1-7-23(5,6)24-13-19-20(29)25-17(12-14(2)3)21(30)27(19)22(24)26(15(4)28)18-11-9-8-10-16(18)24/h7-11,14,17,19,22H,1,12-13H2,2-6H3,(H,25,29)
CH$LINK: CAS 113706-21-1
CH$LINK: PUBCHEM CID:494936
CH$LINK: INCHIKEY BMRZKNPRSPWNNW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 433229

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 21.507 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$FOCUSED_ION: BASE_PEAK 410.2453
MS$FOCUSED_ION: PRECURSOR_M/Z 410.2438
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 39959793.96484
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$SPLASH: splash10-03di-0004900000-aa10b24c15f053b26506
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  96.1836 CH24N2O2+ 1 96.1832 4.27
  130.0651 C9H8N+ 1 130.0651 -0.11
  198.1282 C14H16N+ 1 198.1277 2.36
  300.1709 C17H22N3O2+ 2 300.1707 0.88
  312.1711 C18H22N3O2+ 2 312.1707 1.35
  342.1818 C19H24N3O3+ 1 342.1812 1.77
  354.1812 C20H24N3O3+ 1 354.1812 -0.19
  368.2337 C22H30N3O2+ 2 368.2333 1.3
  410.2444 C24H32N3O3+ 1 410.2438 1.31
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  96.1836 6830.5 1
  130.0651 34582.6 7
  198.1282 30840 7
  300.1709 509871.6 116
  312.1711 39109.4 8
  342.1818 1436800.4 327
  354.1812 54618.6 12
  368.2337 100081.1 22
  410.2444 4379111 999
//

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