ACCESSION: MSBNK-CASMI_2012-SMI00021
RECORD_TITLE: 1,2-Di-O-sinapoyl-beta-D-glucose; 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 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
//