ACCESSION: MSBNK-RIKEN-PR040150
RECORD_TITLE: Prunin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H-C6H10O5}-
DATE: 2016.01.19 (Created 2008.02.14, modified 2011.05.06)
AUTHORS: Matsuda F, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: naringenin-7-O-glucoside
CH$NAME: Prunin
CH$NAME: Nari_7_Glc
CH$NAME: (2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chroman-4-one
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₂₁H₂₂O₁₀
CH$EXACT_MASS: 434.12130
CH$SMILES: OCC(O1)C(O)C(O)C(O)C1Oc(c4)cc(O2)c(c(O)4)C(=O)CC(c(c3)ccc(O)c3)2
CH$IUPAC: InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1
CH$LINK: CAS 529-55-5
CH$LINK: KEGG C09099
CH$LINK: KNAPSACK C00000998
CH$LINK: PUBCHEM CID:92794
CH$LINK: INCHIKEY DLIKSSGEMUFQOK-SFTVRKLSSA-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$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 271.1
MS$FOCUSED_ION: ION_TYPE [M-H-C6H10O5]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-0fk9-1970000000-eea5a19d9932daa1e0fe
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  63.0215 45.46 19
  65.0009 94.42 40
  83.0128 126.3 54
  93.0332 152 65
  107.0129 355.8 153
  117.0330 35.83 15
  119.0496 1102 475
  143.0513 24.66 10
  145.0287 44.19 19
  151.0030 1222 526
  152.0077 25.51 10
  165.0188 61.98 26
  177.0196 173.8 74
  185.0593 24.31 10
  187.0390 40.09 17
  271.0606 2317 999
  271.6203 24.99 10
  272.0648 117.8 50
//