ACCESSION: MSBNK-RIKEN-PR040151
RECORD_TITLE: Prunin; LC-ESI-QTOF; MS2; CE:30 V; [M-H]-
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 433.1
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-0uk9-0930000000-677664c80a37b366e8b1
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  83.0272 111.3 25
  93.0822 368.6 86
  107.0618 491.4 114
  119.0842 1760 411
  119.9232 247.1 57
  120.9223 102.3 23
  149.3753 114.4 26
  150.2055 125.6 29
  151.0336 4277 999
  151.8989 603.2 140
  152.7511 179.5 41
  164.0136 135.8 31
  165.0182 205.8 48
  175.0391 148.6 34
  177.0464 487.6 113
  177.8813 93.16 21
  193.0267 87.51 20
  227.0925 108 25
  271.0796 2767 646
  271.9768 550.2 128
  272.8763 166.1 38
//