ACCESSION: MSBNK-CASMI_2012-SMI00032
RECORD_TITLE: Glucolesquerellin; LC-ESI-QTOF; MS2; CE:20 eV;
DATE: 2012.08.31 (Created 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
//