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MassBank Record: PR100363

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

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

ACCESSION: PR100363
RECORD_TITLE: Poncirin; 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$NAME: Poncirin
CH$NAME: Issk-7-Glc-2pp-Man
CH$NAME: isosakuranetin-7-O-neohesperidoside
CH$NAME: (S)-5,7-Dihydroxy-4'-methoxyflavanone-7-(2-O-(alpha-L-rhamnopyranosyl)-beta-D-Glucopyranoside))
CH$COMPOUND_CLASS: Flavonoid
CH$FORMULA: C28H34O14
CH$EXACT_MASS: 594.19486
CH$SMILES: c(O)(c3)c(C(=O)2)c(cc3O[C@H](O5)[C@@H]([C@@H](O)[C@H](O)[C@@H](CO)5)O[C@H](O4)[C@H](O)[C@H](O)[C@@H](O)[C@H](C)4)O[C@@H](C2)c(c1)ccc(OC)c1
CH$IUPAC: InChI=1S/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3/t11-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
CH$LINK: CAS 14941-08-3
CH$LINK: CHEMSPIDER 390894
CH$LINK: KEGG C09830
CH$LINK: KNAPSACK C00000995
CH$LINK: PUBCHEM CID:442456
CH$LINK: INCHIKEY NLAWPKPYBMEWIR-SKYQDXIQSA-N
CH$LINK: COMPTOX DTXSID00933642

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$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$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$FOCUSED_ION: PRECURSOR_M/Z 595.20265
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0f79-1890100000-be230fe37d938d958f67
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  71.0510 80.75 80
  85.0292 157.8 157
  129.0565 78.43 78
  135.0823 35.43 35
  153.0197 610.9 608
  161.0620 157.8 157
  195.0300 82.01 82
  219.0305 35.83 36
  263.0555 34.14 34
  287.0923 1004 999
  329.1025 49.58 49
  397.1268 36.04 36
  415.1381 33.33 33
  431.1361 31.56 31
  433.1499 73.17 73
  449.1442 79.13 79
  595.2026 33.73 34
//

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