MassBank Record: ML004001



 esculin hydrate; 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: ML004001
RECORD_TITLE: esculin hydrate; 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 40

CH$NAME: esculin hydrate CH$NAME: 7-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C15H16O9 CH$EXACT_MASS: 340.0794 CH$SMILES: O=c1ccc2cc(OC3OC(CO)C(O)C(O)C3O)c(O)cc2o1 CH$IUPAC: InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2 CH$LINK: CHEBI 73111 CH$LINK: PUBCHEM CID:5351506 CH$LINK: INCHIKEY XHCADAYNFIFUHF-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4508522
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.9 min AC$CHROMATOGRAPHY: SOLVENT A 0.2% Formic Acid AC$CHROMATOGRAPHY: SOLVENT B 98/2/0.2 Acetonitrile/Water/Formic Acid
MS$FOCUSED_ION: BASE_PEAK 341.0854 MS$FOCUSED_ION: PRECURSOR_M/Z 341.0867 MS$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-d1089ced80e3aad1409b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 81.0336 C5H5O+ 1 81.0335 1.22 83.0131 C4H3O2+ 1 83.0128 4.63 85.0285 C4H5O2+ 1 85.0284 1.11 87.0441 C4H7O2+ 1 87.0441 0.51 97.0285 C5H5O2+ 1 97.0284 1.38 99.0442 C5H7O2+ 1 99.0441 1.66 109.0286 C6H5O2+ 1 109.0284 1.78 117.0337 C8H5O+ 1 117.0335 1.61 123.0442 C7H7O2+ 1 123.0441 1.17 127.0392 C6H7O3+ 1 127.039 1.96 133.0286 C8H5O2+ 1 133.0284 1.84 135.0444 C8H7O2+ 1 135.0441 2.47 151.0392 C8H7O3+ 1 151.039 1.78 179.0341 C9H7O4+ 1 179.0339 1.31 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 81.0336 38827.9 3 83.0131 14223.6 1 85.0285 174334.8 17 87.0441 13716.9 1 97.0285 92352 9 99.0442 14951.9 1 109.0286 40182.3 4 117.0337 12041.4 1 123.0442 336913 33 127.0392 30836.6 3 133.0286 382972.5 38 135.0444 109882.7 11 151.0392 302453.3 30 179.0341 9951594 999 //