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MassBank Record: PR040154

Prunin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H-C6H10O5]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR040154
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$LINK: PUBCHEM CID:92794 SID:11291
CH$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 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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 273.1
MS$FOCUSED_ION: ION_TYPE [M+H-C6H10O5]+
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-0fk9-1960000000-461c79c9b385107f16f1
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  67.0066 27.57 29
  69.0238 20.47 21
  79.0077 29.58 31
  91.0490 114 122
  95.0447 20.71 22
  97.0242 18.74 20
  119.0473 137.5 147
  119.1031 16.28 17
  123.0440 21.57 23
  147.0436 310.4 333
  147.1049 36.65 39
  153.0181 843.9 906
  153.0813 77.91 83
  154.0217 18.32 19
  172.9339 18.29 19
  190.9450 31.37 33
  273.0763 930.3 999
  273.1590 60.33 64
  274.0797 34.97 37
//

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