ACCESSION: MSBNK-HBM4EU-HB003347
RECORD_TITLE: Violaceol II; 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 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 NEGATIVE
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 14.926 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$FOCUSED_ION: BASE_PEAK 259.0611
MS$FOCUSED_ION: PRECURSOR_M/Z 261.0768
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 877880.2265625
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$SPLASH: splash10-03dr-0980000000-81a8f54701bf388efe64
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  109.0294 C6H5O2- 1 109.0295 -0.8
  123.0451 C7H7O2- 1 123.0452 -0.46
  137.0243 C7H5O3- 1 137.0244 -0.8
  138.0325 C7H6O3- 1 138.0322 2.15
  139.0399 C7H7O3- 1 139.0401 -1.31
  261.0769 C14H13O5- 1 261.0768 0.03
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  109.0294 5350.4 55
  123.0451 15491.9 159
  137.0243 61996.5 638
  138.0325 3481.9 35
  139.0399 18634.7 191
  261.0769 97032.5 999
//