ACCESSION: MSBNK-HBM4EU-HB003964
RECORD_TITLE: Geodin; LC-ESI-ITFT; MS2; CE: 50%; 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 142

CH$NAME: Geodin
CH$NAME: methyl 5,7-dichloro-4-hydroxy-5`-methoxy-6-methyl-3,3`-dioxospiro[1-benzofuran-2,6`-cyclohexa-1,4-diene]-1`-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₁₂Cl₂O₇
CH$EXACT_MASS: 397.9960
CH$SMILES: CC1=C(C(=C2C(=C1Cl)OC3(C2=O)C(=CC(=O)C=C3OC)C(=O)OC)O)Cl
CH$IUPAC: InChI=1S/C17H12Cl2O7/c1-6-11(18)13(21)10-14(12(6)19)26-17(15(10)22)8(16(23)25-3)4-7(20)5-9(17)24-2/h4-5,21H,1-3H3
CH$LINK: CAS 427-63-4
CH$LINK: PUBCHEM CID:216465
CH$LINK: INCHIKEY LUBKKVGXMXTXOZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 187606
CH$LINK: COMPTOX DTXSID80962632

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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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 19.820 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$FOCUSED_ION: BASE_PEAK 417.0152
MS$FOCUSED_ION: PRECURSOR_M/Z 399.0033
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 846597.609375
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$SPLASH: splash10-000i-0009000000-15c9fc99e2c44c4bf667
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  296.9729 C13H7Cl2O4+ 1 296.9716 4.27
  320.0448 C16H13ClO5+ 1 320.0446 0.68
  324.9662 C14H7Cl2O5+ 1 324.9665 -1.02
  339.9898 C15H10Cl2O5+ 1 339.99 -0.5
  366.9774 C16H9Cl2O6+ 1 366.9771 1.03
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  296.9729 3283.3 45
  320.0448 2569.8 35
  324.9662 17828.6 249
  339.9898 71427 999
  366.9774 10975.2 153
//