MassBank Record: MSBNK-HBM4EU-HB004014
ACCESSION: MSBNK-HBM4EU-HB004014
RECORD_TITLE: Violaceol II; LC-ESI-ITFT; MS2; CE: 40%; 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 1050
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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 14.547 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$FOCUSED_ION: BASE_PEAK 263.091
MS$FOCUSED_ION: PRECURSOR_M/Z 263.0914
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6214544.324951
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-0690000000-b914af0478ff7208a1b8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
111.0437 C6H7O2+ 1 111.0441 -2.84
123.0439 C7H7O2+ 1 123.0441 -0.91
125.0594 C7H9O2+ 1 125.0597 -2.22
139.0387 C7H7O3+ 1 139.039 -1.94
140.0469 C7H8O3+ 1 140.0468 1.01
141.0543 C7H9O3+ 1 141.0546 -2.62
263.0908 C14H15O5+ 1 263.0914 -2.29
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
111.0437 9147.6 14
123.0439 11576.7 18
125.0594 125834.8 204
139.0387 284798.1 463
140.0469 2715.9 4
141.0543 37250 60
263.0908 613949.5 999
//
system version 2.2.6-SNAPSHOT