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MassBank Record: MSBNK-RIKEN-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)

ACCESSION: MSBNK-RIKEN-PR100890
RECORD_TITLE: D-(+)-Raffinose; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, 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
CH$LINK: COMPTOX DTXSID8041111

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 A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B 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
//

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