ACCESSION: MSBNK-RIKEN-PR100349
RECORD_TITLE: Datiscin; 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$NAME: Datiscin
CH$NAME: Datc-3-Glc-6pp-Rha
CH$NAME: datiscetin-3-O-rutinoside
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₇H₃₀O₁₅
CH$EXACT_MASS: 594.15847
CH$SMILES: c(c5)(O)cc(c(c52)C(C(OC(O3)C(C(C(C3COC(C4O)OC(C(C4O)O)C)O)O)O)=C(O2)c(c(O)1)cccc1)=O)O
CH$IUPAC: InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-10(28)7-14(16)40-24(25)11-4-2-3-5-12(11)29/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
CH$LINK: CAS 16310-92-2
CH$LINK: CHEMSPIDER 4733447
CH$LINK: KNAPSACK C00005131
CH$LINK: PUBCHEM CID:5883291
CH$LINK: INCHIKEY BJJCTXDEJUWVIC-QHWHWDPRSA-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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
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$FOCUSED_ION: PRECURSOR_M/Z 595.16626
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-1190000000-d7da26e44131a1a92d86
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  71.0505 156.6 47
  85.0295 293.4 89
  111.0089 47.11 14
  121.0294 56.19 17
  129.0564 109.7 33
  133.0293 46.24 14
  147.0609 33.16 10
  153.0195 81.11 25
  165.0192 112.1 34
  213.0553 83.65 25
  231.0682 41.18 12
  241.0501 102.5 31
  269.0456 49.47 15
  287.0553 3298 999
  288.0595 41.25 12
  449.1070 183.3 56
  595.1663 58.06 18
//