ACCESSION: MSBNK-HBM4EU-HB004012
RECORD_TITLE: Violaceol I; 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 1040

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 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 14.526 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$FOCUSED_ION: BASE_PEAK 263.0917
MS$FOCUSED_ION: PRECURSOR_M/Z 263.0914
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2587207.311523
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$SPLASH: splash10-000i-0900000000-8a4470869b6a2e611a34
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  111.0441 C6H7O2+ 1 111.0441 0.25
  123.0442 C7H7O2+ 1 123.0441 0.88
  124.052 C7H8O2+ 1 124.0519 0.59
  125.0598 C7H9O2+ 1 125.0597 0.65
  139.0391 C7H7O3+ 1 139.039 0.7
  140.0468 C7H8O3+ 1 140.0468 0.25
  141.0546 C7H9O3+ 1 141.0546 0.08
  263.0914 C14H15O5+ 1 263.0914 0.03
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  111.0441 38534.8 81
  123.0442 51773.4 110
  124.052 32486.5 69
  125.0598 92313.7 196
  139.0391 469483.2 999
  140.0468 24733.7 52
  141.0546 43556.4 92
  263.0914 9939.5 21
//