MassBank Record: PR100890



 D-(+)-Raffinose; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR100890
RECORD_TITLE: D-(+)-Raffinose; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (2009.09.10, 2011.05.06)
AUTHORS: Matsuda FPlant Science Center, RIKEN., Suzuki MPlant Science Center, RIKEN., Sawada YPlant Science Center, RIKEN., Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: D-(+)-Raffinose CH$NAME: Gal(alpha1-6)Glc(alpha1-2beta)Fruf CH$NAME: 6G-alpha-D-galactosylsucrose CH$NAME: Raffinose CH$NAME: Gossypose CH$NAME: Melitose CH$NAME: Melitriose CH$COMPOUND_CLASS: Oligosaccharide CH$FORMULA: C18H32O16 CH$EXACT_MASS: 504.16903 CH$SMILES: OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](OC[C@@H](O2)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O[C@](CO)(O3)[C@@H](O)[C@H](O)[C@@H](CO)3)1 CH$IUPAC: InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1 CH$LINK: CAS 512-69-6 CH$LINK: CHEMSPIDER 388379 CH$LINK: KEGG C00492 CH$LINK: KNAPSACK C00001145 CH$LINK: PUBCHEM CID:439242 CH$LINK: INCHIKEY MUPFEKGTMRGPLJ-ZQSKZDJDSA-N
AC$INSTRUMENT: UPLC Q-Tof Premier, Waters AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V AC$MASS_SPECTROMETRY: DATAFORMAT Continuum AC$MASS_SPECTROMETRY: DATE 2008.07.29 AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000) AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V AC$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%HCOOH) / H2O(0.1%HCOOH)
MS$FOCUSED_ION: PRECURSOR_M/Z 503.16123 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0uk9-7930060000-ac8500ed18415634b666 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 59.0160 405.9 176 71.0156 861 373 87.0101 253.3 110 89.0256 885.2 383 101.0254 893.7 387 113.0253 457.9 198 161.0463 343.3 149 179.0570 1333 577 221.0684 1028 445 503.1612 2306 999 //