ACCESSION: MSBNK-MetaboLights-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$LINK: CHEMSPIDER 4444764
CH$LINK: COMPTOX DTXSID3075383

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
//