ACCESSION: MSBNK-RIKEN-PR302130
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$SPLASH: splash10-000i-0393420000-da47b7c22b0611961cac
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
  57.03503 18.0 18
  85.02112 33.0 33
  129.05396 74.0 74
  136.07854 45.0 45
  147.06252 33.0 33
  153.0155 108.0 108
  153.02223 69.0 69
  154.01889 16.0 16
  161.04922 21.0 21
  178.99532 17.0 17
  179.0338 13.0 13
  185.94118 12.0 12
  195.02675 114.0 114
  195.03395 75.0 75
  196.03682 18.0 18
  213.0173 22.0 22
  217.04015 14.0 14
  218.94905 13.0 13
  219.0016 19.0 19
  219.02411 14.0 14
  219.03432 14.0 14
  220.03616 29.0 29
  231.03452 33.0 33
  241.16556 15.0 15
  241.49931 12.0 12
  243.02658 20.0 20
  245.05095 41.0 41
  249.0381 14.0 14
  263.01379 18.0 18
  263.02585 66.0 66
  263.06183 95.0 95
  273.04514 19.0 19
  279.04749 20.0 20
  287.04434 23.0 23
  287.09155 1000.0 999
  288.0705 23.0 23
  288.09341 155.0 155
  288.10541 84.0 84
  289.09412 13.0 13
  298.07278 15.0 15
  298.99268 21.0 21
  299.09402 18.0 18
  299.10977 12.0 12
  300.10144 12.0 12
  311.07895 46.0 46
  311.09863 18.0 18
  312.08679 13.0 13
  322.06909 15.0 15
  323.06924 19.0 19
  329.1012 105.0 105
  331.1185 23.0 23
  341.04034 14.0 14
  341.06445 23.0 23
  353.07703 13.0 13
  353.10495 32.0 32
  353.12051 54.0 54
  354.10922 15.0 15
  371.96027 12.0 12
  379.14169 16.0 16
  383.11209 39.0 39
  386.33881 16.0 16
  395.10501 30.0 30
  397.09094 19.0 19
  397.11426 42.0 42
  397.14032 45.0 45
  398.13608 18.0 18
  398.15158 28.0 28
  407.0491 15.0 15
  413.10999 18.0 18
  415.12674 16.0 16
  415.14279 50.0 50
  415.16797 17.0 17
  416.1398 48.0 48
  426.97519 12.0 12
  431.08551 16.0 16
  433.05591 30.0 30
  433.11313 45.0 45
  433.12827 87.0 87
  433.15005 156.0 156
  434.13574 28.0 28
  435.15952 40.0 40
  439.1532 12.0 12
  449.14645 94.0 94
  449.17184 15.0 15
  450.12988 20.0 20
  450.14459 20.0 20
  457.15952 18.0 18
  463.12921 16.0 16
  475.10822 21.0 21
  475.14386 21.0 21
  475.16626 13.0 13
  476.18619 32.0 32
  492.15799 16.0 16
  505.14343 16.0 16
  511.13986 15.0 15
  519.60602 17.0 17
  541.17712 13.0 13
  559.17999 31.0 31
  560.17072 16.0 16
  577.19873 13.0 13
  595.15973 14.0 14
  595.20367 276.0 276
//