ACCESSION: MSBNK-HBM4EU-HB003830
RECORD_TITLE: Violaceol II; 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 105

CH$NAME: Violaceol II
CH$NAME: 2-(2,3-dihydroxy-5-methylphenoxy)-5-methylbenzene-1,3-diol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₄O₅
CH$EXACT_MASS: 262.0841
CH$SMILES: CC1=CC(=C(C(=C1)O)OC2=CC(=CC(=C2O)O)C)O
CH$IUPAC: InChI=1S/C14H14O5/c1-7-4-10(16)14(11(17)5-7)19-12-6-8(2)3-9(15)13(12)18/h3-6,15-18H,1-2H3
CH$LINK: CAS 81827-49-8
CH$LINK: CHEBI 64417
CH$LINK: PUBCHEM CID:16196968
CH$LINK: INCHIKEY SXPZFHCIUAADLD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 16738578

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 14.458 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$FOCUSED_ION: BASE_PEAK 263.0911
MS$FOCUSED_ION: PRECURSOR_M/Z 263.0914
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4436886.785156
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$SPLASH: splash10-01w0-0900000000-30918fa509aa3f9b2bb4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  111.0439 C6H7O2+ 1 111.0441 -1.68
  123.0439 C7H7O2+ 1 123.0441 -1.22
  124.0517 C7H8O2+ 1 124.0519 -1.18
  125.0595 C7H9O2+ 1 125.0597 -1.76
  139.0388 C7H7O3+ 1 139.039 -1.29
  140.0465 C7H8O3+ 1 140.0468 -1.8
  141.0544 C7H9O3+ 1 141.0546 -1.85
  151.0386 C8H7O3+ 1 151.039 -2.7
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  111.0439 142847.7 547
  123.0439 72102.6 276
  124.0517 61395.3 235
  125.0595 58438.8 224
  139.0388 260508.4 999
  140.0465 26855.5 102
  141.0544 11900.5 45
  151.0386 2827.9 10
//