MassBank Record: AC000719



 Gentisyl alcohol; LC-ESI-ITFT; MS2; CE: 10; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000719
RECORD_TITLE: Gentisyl alcohol; LC-ESI-ITFT; MS2; CE: 10; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: , Derek Holzscherer, Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Culture of Penicillium eurotium strain

CH$NAME: Gentisyl alcohol CH$NAME: 2-(hydroxymethyl)benzene-1,4-diol CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C7H8O3 CH$EXACT_MASS: 140.04734 CH$SMILES: C1=CC(=C(C=C1O)CO)O CH$IUPAC: InChI=1S/C7H8O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8-10H,4H2 CH$LINK: INCHIKEY PUZSUVGRVHEUQO-UHFFFAOYSA-N CH$LINK: CAS 495-08-9 CH$LINK: PUBCHEM CID:188287 CH$LINK: CHEMSPIDER 163654 CH$LINK: KNAPSACK C00002649 CH$LINK: COMPTOX DTXSID60197804
AC$INSTRUMENT: Q-Exactive Orbitrap 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$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10(NCE) AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM AC$CHROMATOGRAPHY: FLOW_GRADIENT 100:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1 AC$CHROMATOGRAPHY: RETENTION_TIME 2.35 AC$CHROMATOGRAPHY: NAPS_RTI 513 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 141.0545 MS$FOCUSED_ION: PRECURSOR_M/Z 141.0541 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Proteowizard MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
PK$SPLASH: splash10-0006-0900000000-616e2bddeae9b1ba6195 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 126.0312 C6H6O3+ 0.48 141.0545 C7H9O3+ -0.84 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 126.0311 26782140.0 164 141.0546 161777168.0 999 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)