ACCESSION: MSBNK-AAFC-AC000720
RECORD_TITLE: Gentisyl alcohol; LC-ESI-ITFT; MS2; CE: 20; 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 20(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$FOCUSED_ION: BASE_PEAK 141.0544
MS$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
  141.0544 C7H9O3+ -1.55
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  126.0311 26585898.0 166
  141.0546 158365088.0 999
//