ACCESSION: MSBNK-RIKEN-PR302777
RECORD_TITLE: Hesperetin-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$NAME: Hesperetin-7-O-neohesperidoside
CH$COMPOUND_CLASS: Flavonoid-7-O-glycosides
CH$FORMULA: C₂₈H₃₄O₁₅
CH$EXACT_MASS: 610.565
CH$SMILES: COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O1
CH$IUPAC: InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
CH$LINK: INCHIKEY ARGKVCXINMKCAZ-UZRWAPQLSA-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 4.589867
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 611.1970468

PK$SPLASH: splash10-0udi-0229100000-b1c0c390bdbb2b3437b3
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
  71.03942 12.0 12
  71.04476 19.0 19
  75.04562 10.0 10
  85.0246 56.0 56
  98.03345 19.0 19
  115.2149 8.0 8
  129.04822 16.0 16
  129.05414 31.0 31
  131.07903 8.0 8
  153.00873 19.0 19
  153.01987 64.0 64
  154.0182 11.0 11
  154.02795 12.0 12
  154.27486 9.0 9
  177.01723 16.0 16
  177.05501 56.0 56
  179.02812 27.0 27
  179.043 8.0 8
  195.00317 13.0 13
  195.02791 145.0 145
  195.04198 24.0 24
  218.05544 8.0 8
  219.01654 13.0 13
  219.03241 79.0 79
  225.03903 10.0 10
  231.02939 13.0 13
  235.03172 13.0 13
  243.02551 18.0 18
  245.03917 42.0 42
  245.05725 25.0 25
  258.08502 9.0 9
  261.01471 11.0 11
  261.04077 12.0 12
  262.0369 18.0 18
  263.04095 33.0 33
  263.04922 35.0 35
  263.06174 38.0 38
  263.86087 14.0 14
  264.039 23.0 23
  264.06406 10.0 10
  265.06442 14.0 14
  281.06039 21.0 21
  281.07285 10.0 10
  282.06512 14.0 14
  282.08243 11.0 11
  285.04596 9.0 9
  285.06747 13.0 13
  286.04141 8.0 8
  287.03867 12.0 12
  289.07681 11.0 11
  297.08212 13.0 13
  301.06418 12.0 12
  303.02634 11.0 11
  303.06146 60.0 60
  303.08224 1000.0 999
  304.08664 199.0 199
  315.07587 67.0 67
  315.09213 32.0 32
  316.09003 12.0 12
  317.09488 18.0 18
  327.04895 13.0 13
  327.09207 29.0 29
  328.07559 8.0 8
  328.08749 11.0 11
  329.11337 9.0 9
  345.08374 22.0 22
  346.0882 11.0 11
  346.10309 13.0 13
  347.10577 10.0 10
  352.09406 10.0 10
  358.11285 16.0 16
  359.05096 17.0 17
  369.07486 20.0 20
  369.08936 27.0 27
  369.11142 10.0 10
  370.08926 10.0 10
  381.08255 19.0 19
  381.09946 14.0 14
  381.11844 9.0 9
  389.09714 22.0 22
  389.11026 9.0 9
  393.11636 29.0 29
  395.09113 8.0 8
  395.10483 30.0 30
  396.06253 16.0 16
  411.09082 14.0 14
  412.11435 13.0 13
  413.13089 44.0 44
  423.09576 9.0 9
  425.1127 13.0 13
  426.13629 21.0 21
  429.10602 19.0 19
  431.12613 23.0 23
  435.10025 12.0 12
  447.12457 12.0 12
  449.11264 9.0 9
  465.11963 14.0 14
  466.15244 10.0 10
//