ACCESSION: MSBNK-RIKEN-PR100471
RECORD_TITLE: Palatinose; 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$NAME: Palatinose
CH$NAME: Glc(alpha1-6)Fru
CH$NAME: Isomaltulose
CH$NAME: 6-O-alpha-D-glucopyranosyl-D-fructose
CH$COMPOUND_CLASS: Disaccharide
CH$FORMULA: C₁₂H₂₂O₁₁
CH$EXACT_MASS: 342.11621
CH$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(O)(CO)2)1
CH$IUPAC: InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12?/m1/s1
CH$LINK: CAS 15132-06-6
CH$LINK: CHEMSPIDER 388649
CH$LINK: KEGG C01742
CH$LINK: PUBCHEM CID:439559
CH$LINK: INCHIKEY PVXPPJIGRGXGCY-TZLCEDOOSA-N
CH$LINK: COMPTOX DTXSID90929736

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.28
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE 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$FOCUSED_ION: PRECURSOR_M/Z 343.12401
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004l-2590000000-38505eac02abd9244427
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  85.0284 7.603 226
  97.0279 6.244 186
  99.5072 8.255 246
  127.0355 5.063 151
  178.9655 13.75 410
  192.9773 33.54 999
  206.9410 3.404 101
  210.9899 3.915 117
  236.8958 4.84 144
  250.9116 11.01 328
  274.9148 3.496 104
  276.9304 22.96 684
  278.9421 18.87 562
  280.9548 6.926 206
  296.9911 12.66 377
  343.0038 3.751 112
//