ACCESSION: MSBNK-RIKEN-PR020051
RECORD_TITLE: Poncirin; LC-ESI-QTOF; MS
DATE: 2016.01.19 (Created 2007.08.31, modified 2011.05.06)
AUTHORS: Tohge T, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: Isosakuranetin-7-O-neohesperidoside
CH$NAME: Poncirin
CH$NAME: Isosakuranetin 7-O-neohesperidoside
CH$NAME: isosakuranetin-7-O-neohesperidoside
CH$NAME: (2S)-7-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-oxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)chroman-4-one
CH$COMPOUND_CLASS: N/A
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: KEGG C09830
CH$LINK: NIKKAJI J241.355H
CH$LINK: PUBCHEM SID:12018 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$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 5.0 V
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 350 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 0.6 sec/scan (m/z = 200-1200)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 100 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH C18 2.1 by 100 mm (Waters, Milford, MA,USA)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0 min, 15/85 at 5 min, 21/79 at 20 min, 90/10 at 24 min, 95/5 at 26 min, 0/100, 30 min.
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 21.59 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%TFA)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%TFA)

MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 741/595/433/287
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 10
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-000j-0090250100-8052dd145022535c1915
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  287.0998 10620 999
  288.1131 1599 150
  289.0717 364.9 34
  289.9951 109.7 10
  309.1471 111.9 11
  329.1210 172.9 16
  415.1589 204.3 19
  431.1571 146.2 14
  433.1668 2099 197
  434.1874 515.1 48
  435.1858 156.2 15
  449.1653 771.3 73
  450.1638 168.1 16
  577.2174 116.2 11
  595.2188 6196 583
  596.2351 1322 124
  597.2784 367.5 35
  598.2782 142.8 13
  741.2859 1028 97
  742.2991 325.5 31
  743.3295 138.4 13
  1189.4371 225.6 21
  1190.4653 111.8 11
//