ACCESSION: MSBNK-RIKEN-PR100794
RECORD_TITLE: Datiscin; LC-ESI-QTOF; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$FOCUSED_ION: PRECURSOR_M/Z 593.15066
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-0190000000-5e5090896a15da066b80
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  125.0252 1188 89
  133.0304 171.1 13
  143.0493 167.4 13
  151.0045 956.3 72
  163.0047 171.7 13
  171.0457 184.2 14
  213.0569 771 58
  255.0315 389.8 29
  256.0393 158.3 12
  257.0467 253.4 19
  267.0319 887.8 67
  284.0343 3513 264
  285.0414 13280 999
  285.3130 212.5 16
  285.4634 474.5 36
  286.0465 169.5 13
  327.0538 159.7 12
  593.1506 268.4 20
//