MassBank Record: SMI00033



 Glucolesquerellin; LC-ESI-QTOF; MS2; CE:30 eV; 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SMI00033
RECORD_TITLE: Glucolesquerellin; LC-ESI-QTOF; MS2; CE:30 eV;
DATE: 2012.08.31 (2012.08.31)
AUTHORS: , S. Neumann: IPB-Halle, Germany & E. Schymanski: Eawag, Switzerland
LICENSE: CC BY
COPYRIGHT: CASMI2012
PUBLICATION: Schymanski, E.; Neumann, S. The Critical Assessment of Small Molecule Identification (CASMI): Challenges and Solutions. Metabolites 2013, 3 (3), 517–38. DOI:10.3390/metabo3030517
COMMENT: http://casmi-contest.org/challenges-cat1-2.shtml
COMMENT: CASMI2012 LC Challenge 3

CH$NAME: Glucolesquerellin CH$COMPOUND_CLASS: N/A; Unknown for CASMI CH$FORMULA: C14H27NO9S3 CH$EXACT_MASS: 449.085 CH$SMILES: CSCCCCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O CH$IUPAC: InChI=1S/C14H27NO9S3/c1-25-7-5-3-2-4-6-10(15-24-27(20,21)22)26-14-13(19)12(18)11(17)9(8-16)23-14/h9,11-14,16-19H,2-8H2,1H3,(H,20,21,22)/t9-,11-,12+,13-,14+/m1/s1 CH$LINK: PUBCHEM CID:46173875 CH$LINK: INCHIKEY ZAKICGFSIJSCSF-LPUQOGTASA-N CH$LINK: COMPTOX DTXSID10904964 CH$LINK: CHEMSPIDER 30791700
AC$INSTRUMENT: Bruker micrOTOF-Q AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: RESOLUTION 12000 AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity AC$CHROMATOGRAPHY: FLOW_GRADIENT water/acetonitrile AC$CHROMATOGRAPHY: RETENTION_TIME 244 sec (MSMS)
MS$FOCUSED_ION: PRECURSOR_M/Z 448.0764 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0002-9010000000-1159ee446342c35cb732 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 95.949303 2821 818 96.957300 3446 999 259.012401 761 221 274.986685 357 103 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)