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MassBank Record: MSBNK-HBM4EU-HB003697

Dechlorogriseofulvin; 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-HB003697
RECORD_TITLE: Dechlorogriseofulvin; 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 71

CH$NAME: Dechlorogriseofulvin
CH$NAME: Spiro(benzofuran-2(3H),1`-(2)cyclohexene)-3,4`-dione, 2`,4,6-trimethoxy-6`-methyl-
CH$NAME: 3`,4,6-trimethoxy-5`-methylspiro[1-benzofuran-2,4`-cyclohex-2-ene]-1`,3-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H18O6
CH$EXACT_MASS: 318.1103
CH$SMILES: CC1CC(=O)C=C(C12C(=O)C3=C(O2)C=C(C=C3OC)OC)OC
CH$IUPAC: InChI=1S/C17H18O6/c1-9-5-10(18)6-14(22-4)17(9)16(19)15-12(21-3)7-11(20-2)8-13(15)23-17/h6-9H,5H2,1-4H3
CH$LINK: CAS 3680-32-8
CH$LINK: PUBCHEM CID:94273
CH$LINK: INCHIKEY QPCYNIYZPDJCMB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 85078
CH$LINK: COMPTOX DTXSID80958015

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 17.624 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$FOCUSED_ION: BASE_PEAK 319.1179
MS$FOCUSED_ION: PRECURSOR_M/Z 319.1176
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 642165.65625
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$SPLASH: splash10-0gc0-0943000000-8c76ed69b19857ac2819
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  165.0546 C9H9O3+ 1 165.0546 0.13
  181.0496 C9H9O4+ 1 181.0495 0.44
  251.0914 C13H15O5+ 1 251.0914 0.06
  287.0922 C16H15O5+ 1 287.0914 2.92
  319.1175 C17H19O6+ 1 319.1176 -0.41
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  165.0546 28765 601
  181.0496 47813.8 999
  251.0914 30295.1 632
  287.0922 4493.7 93
  319.1175 30783.9 643
//

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