MassBank Record: AC000001



 Mellein; 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: AC000001
RECORD_TITLE: Mellein; LC-ESI-ITFT; MS2; CE=10; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Renaud, Justin B., and Mark W. Sumarah. Analytical and bioanalytical chemistry 408.12 (2016): 3083-3091.
COMMENT: CONFIDENCE isolated standard

CH$NAME: Mellein CH$NAME: Ochracin CH$NAME: 8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C10H10O3 CH$EXACT_MASS: 178.06299 CH$SMILES: CC1CC2=C(C(=CC=C2)O)C(=O)O1 CH$IUPAC: InChI=1S/C10H10O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h2-4,6,11H,5H2,1H3 CH$LINK INCHIKEY: KWILGNNWGSNMPA-UHFFFAOYSA-N CH$LINK: CAS 17397-85-2 CH$LINK: PUBCHEM CID:28516 CH$LINK: CHEMSPIDER 26529 CH$LINK: KNAPSACK C00000550
AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM AC$CHROMATOGRAPHY: FLOW GRADIENT 00:0 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 3.47 AC$CHROMATOGRAPHY: NAPS_RTI 997 AC$CHROMATOGRAPHY: Solvent A H2O 0.1% FA AC$CHROMATOGRAPHY: Solvent B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 161.0591 MS$FOCUSED_ION: PRECURSOR_M/Z 179.0697 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-03fr-0900000000-e09a4c2fcbd3fa4892b7 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 133.0643 C9H9O1+ -3.74 151.0751 C9H11O2+ -1.72 155.9743 161.0591 C10H9O2+ -3.77 179.0702 C10H11O3+ -0.39 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 133.0648 21905.33203125 225 151.0754 9239.8974609375 94 155.9743 10980.8896484375 112 161.0597 96508.4375 999 179.0703 72563.875 750 //