MassBank Record: ML003951



 esculetin; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ML003951
RECORD_TITLE: esculetin; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M-H]-
DATE: 2014.11.14
AUTHORS: , Mark Earll, Stephan Beisken, EMBL-EBI
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2014, European Molecular Biology Laboratory - European Bioinformatics Institute (EMBL-EBI), Hinxton, UK.
PUBLICATION: Beisken S et al (2014) Scientific Data, 1:140029, DOI:10.1038/sdata.2014.29. http://www.ebi.ac.uk/metabolights/MTBLS38
COMMENT: CONFIDENCE standard compound
COMMENT: ML_ID 39

CH$NAME: esculetin CH$NAME: 6,7-dihydroxychromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H6O4 CH$EXACT_MASS: 178.0266 CH$SMILES: O=c1ccc2cc(O)c(O)cc2o1 CH$IUPAC: InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H CH$LINK: CAS 305-01-1 CH$LINK: CHEBI 490095 CH$LINK: KEGG C09263 CH$LINK: PUBCHEM CID:5281416 CH$LINK: INCHIKEY ILEDWLMCKZNDJK-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4444764
AC$INSTRUMENT: LTQ Orbitrap Velos 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 HSS T3 1.7 um, 2x150 mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 90/10 at 7.5 min, 0/100 at 10 min, 0/100 at 12 min, 100/0 at 18 min, 100/0 at 25 min AC$CHROMATOGRAPHY: FLOW_RATE 250 uL/min at 0 min, 400 uL/min at 7.5 min AC$CHROMATOGRAPHY: RETENTION_TIME 9.2 min AC$CHROMATOGRAPHY: SOLVENT A 0.2% Formic Acid AC$CHROMATOGRAPHY: SOLVENT B 98/2/0.2 Acetonitrile/Water/Formic Acid
MS$FOCUSED_ION: BASE_PEAK 177.0188 MS$FOCUSED_ION: PRECURSOR_M/Z 177.0193 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.7.0
PK$SPLASH: splash10-004i-0900000000-293c319b48c0eef0fc1f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 89.0398 C7H5- 1 89.0397 0.97 105.0347 C7H5O- 1 105.0346 0.87 133.0297 C8H5O2- 1 133.0295 1.18 149.0247 C8H5O3- 1 149.0244 1.69 177.0194 C9H5O4- 1 177.0193 0.1 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 89.0398 7054.7 2 105.0347 21534 7 133.0297 92648 31 149.0247 10901.2 3 177.0194 2910227 999 //