ACCESSION: MSBNK-RIKEN-PR302133
RECORD_TITLE: isosakuranetin-7-O-neohesperidoside; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA

CH$NAME: isosakuranetin-7-O-neohesperidoside
CH$COMPOUND_CLASS: Flavonoid-7-O-glycosides
CH$FORMULA: C₂₈H₃₄O₁₄
CH$EXACT_MASS: 594.566
CH$SMILES: COC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O1
CH$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: INCHIKEY NLAWPKPYBMEWIR-SKYQDXIQSA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.41535
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 595.2021322

PK$SPLASH: splash10-000t-0031950000-76d2ba8dacb3a1841f4b
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  85.02659 29.0 29
  129.05292 43.0 43
  147.07056 15.0 15
  265.54297 32.0 32
  273.09842 27.0 27
  281.05798 16.0 16
  282.05051 18.0 18
  287.06042 27.0 27
  287.09286 633.0 632
  288.09177 95.0 95
  288.10382 73.0 73
  297.06372 16.0 16
  309.11041 29.0 29
  309.12488 20.0 20
  311.07742 29.0 29
  312.09283 17.0 17
  329.1026 63.0 63
  351.88904 18.0 18
  353.0936 15.0 15
  378.62271 13.0 13
  395.10107 18.0 18
  397.12085 42.0 42
  397.13281 56.0 56
  397.15405 12.0 12
  414.01987 12.0 12
  415.12167 30.0 30
  415.14386 117.0 117
  416.12759 13.0 13
  416.14136 28.0 28
  417.14972 16.0 16
  419.41504 13.0 13
  429.64423 14.0 14
  431.0907 17.0 17
  431.12793 77.0 77
  431.14716 15.0 15
  432.1373 28.0 28
  432.1586 21.0 21
  433.06506 18.0 18
  433.11606 33.0 33
  433.13229 138.0 138
  433.1579 717.0 716
  434.13531 30.0 30
  434.15759 174.0 174
  435.01199 21.0 21
  435.15314 81.0 81
  436.16202 27.0 27
  449.03986 18.0 18
  449.13678 270.0 270
  449.15134 224.0 224
  450.10791 56.0 56
  450.12384 41.0 41
  450.15036 66.0 66
  451.13715 21.0 21
  451.16 15.0 15
  454.59149 18.0 18
  455.14996 26.0 26
  457.15686 13.0 13
  473.15955 28.0 28
  475.15314 15.0 15
  492.86185 15.0 15
  515.15381 15.0 15
  523.16724 13.0 13
  537.06683 20.0 20
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  543.1756 17.0 17
  544.17853 25.0 25
  559.12415 18.0 18
  559.17676 65.0 65
  559.20184 15.0 15
  568.68201 21.0 21
  577.185 55.0 55
  591.97552 13.0 13
  595.16974 95.0 95
  595.20392 1000.0 999
//