MassBank Record: SMI00021



 1,2-Di-O-sinapoyl-beta-D-glucose; LC-ESI-QTOF; MS2; CE:20 eV; 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SMI00021
RECORD_TITLE: 1,2-Di-O-sinapoyl-beta-D-glucose; 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 2

CH$NAME: 1,2-Di-O-sinapoyl-beta-D-glucose CH$COMPOUND_CLASS: N/A; Unknown for CASMI CH$FORMULA: C28H32O14 CH$EXACT_MASS: 592.179 CH$SMILES: COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC(=O)/C=C/C3=CC(=C(C(=C3)OC)O)OC)CO)O)O CH$IUPAC: InChI=1S/C28H32O14/c1-36-16-9-14(10-17(37-2)23(16)32)5-7-21(30)41-27-26(35)25(34)20(13-29)40-28(27)42-22(31)8-6-15-11-18(38-3)24(33)19(12-15)39-4/h5-12,20,25-29,32-35H,13H2,1-4H3/b7-5+,8-6+/t20-,25-,26+,27-,28+/m1/s1 CH$LINK: PUBCHEM CID:5280665 CH$LINK: CHEMSPIDER 4444262 CH$LINK: INCHIKEY KQDOTXAUJBODDM-STUNQXDBSA-N CH$LINK: COMPTOX DTXSID50904963
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 445 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 591.213 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-01b9-0097000000-d02b5fcb928aa0476344 PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 149.008221 338 2 164.036012 1581 8 179.062125 1520 7 190.019300 1006 5 191.028456 344 2 205.048607 32795 158 206.051976 4475 22 207.051447 662 3 208.036688 3369 16 209.039994 549 3 221.083355 537 3 223.063134 207190 999 224.066824 25306 122 225.068615 3546 17 232.040879 766 4 237.079203 590 3 247.067505 8292 40 248.071285 1384 7 249.075285 416 2 265.081044 2447 12 266.087080 388 2 277.084322 390 2 289.085625 786 4 295.096631 578 3 325.111834 1288 6 349.113306 428 2 352.101595 8415 41 353.106614 2792 13 354.105654 467 2 367.127232 197034 950 368.130207 36720 177 369.132083 7296 35 370.134691 788 4 385.139503 3782 18 386.142338 798 4 591.212645 13040 63 592.214972 4077 20 593.219251 893 4 //

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