MassBank Record: ML003901



 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: ML003901
RECORD_TITLE: esculetin; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M+H]+
DATE: 2014.11.12
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$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$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 179.0333 MS$FOCUSED_ION: PRECURSOR_M/Z 179.0339 MS$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-0900000000-6e66bee9ed2657fcd00a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0387 C6H5+ 1 77.0386 1.08 79.0544 C6H7+ 1 79.0542 2.19 89.0389 C7H5+ 1 89.0386 3.97 95.0493 C6H7O+ 1 95.0491 1.56 105.0338 C7H5O+ 1 105.0335 2.56 107.0493 C7H7O+ 1 107.0491 1.48 109.0288 C6H5O2+ 1 109.0284 3.34 117.0338 C8H5O+ 1 117.0335 2.3 123.0443 C7H7O2+ 1 123.0441 2.07 133.0288 C8H5O2+ 1 133.0284 2.96 135.0445 C8H7O2+ 1 135.0441 3.14 151.0394 C8H7O3+ 1 151.039 2.78 161.024 C9H5O3+ 1 161.0233 4.03 179.0343 C9H7O4+ 1 179.0339 2.26 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 77.0387 13090.2 1 79.0544 12998.5 1 89.0389 74711.7 5 95.0493 22384.4 1 105.0338 71743.1 5 107.0493 15624.4 1 109.0288 52826.3 4 117.0338 93228.3 7 123.0443 2925963.8 226 133.0288 2666551 206 135.0445 541492.6 41 151.0394 1351849 104 161.024 34217.1 2 179.0343 12887910 999 //