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MassBank Record: MSBNK-HBM4EU-HB003341

Violaceol I; LC-ESI-ITFT; MS2; CE: 15%; R=7500; [M-H]-

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

ACCESSION: MSBNK-HBM4EU-HB003341
RECORD_TITLE: Violaceol I; LC-ESI-ITFT; MS2; CE: 15%; 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 104

CH$NAME: Violaceol I
CH$NAME: 3-(2,3-dihydroxy-5-methylphenoxy)-5-methylbenzene-1,2-diol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H14O5
CH$EXACT_MASS: 262.0841
CH$SMILES: CC1=CC(=C(C(=C1)OC2=CC(=CC(=C2O)O)C)O)O
CH$IUPAC: InChI=1S/C14H14O5/c1-7-3-9(15)13(17)11(5-7)19-12-6-8(2)4-10(16)14(12)18/h3-6,15-18H,1-2H3
CH$LINK: CAS 68027-81-6
CH$LINK: CHEBI 64415
CH$LINK: PUBCHEM CID:100615
CH$LINK: INCHIKEY YRZXKRQRZJMBFT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 90908
CH$LINK: COMPTOX DTXSID10218215

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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 15.050 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$FOCUSED_ION: BASE_PEAK 259.061
MS$FOCUSED_ION: PRECURSOR_M/Z 261.0768
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 177949.1542969
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$SPLASH: splash10-03di-0190000000-b03a9289352c977b9846
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  137.0242 C7H5O3- 1 137.0244 -1.27
  261.0774 C14H13O5- 1 261.0768 2.07
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  137.0242 4382.7 147
  261.0774 29591.5 999
//

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