MassBank Record: SMI00032



 Glucolesquerellin; LC-ESI-QTOF; MS2; CE:20 eV; 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SMI00032
RECORD_TITLE: Glucolesquerellin; LC-ESI-QTOF; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$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$SPLASH: splash10-0002-6030900000-5a11833c61b3043f21a6 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 95.949382 2129 252 96.957279 5927 700 98.953423 617 73 195.032009 456 54 206.066364 526 62 255.018354 866 102 259.011029 1976 233 274.988822 1709 202 448.075482 8455 999 449.078316 1863 220 450.073854 1547 183 //

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)