ACCESSION: MSBNK-RIKEN-PR302765
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$SPLASH: splash10-0ufs-0920000000-6636521528a428130b97
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  72.63884 41.0 41
  85.02094 52.0 52
  85.03045 129.0 129
  85.0485 46.0 46
  107.04691 41.0 41
  109.02718 64.0 64
  111.00716 41.0 41
  111.04951 46.0 46
  114.45367 41.0 41
  135.04333 81.0 81
  137.06549 73.0 73
  145.02853 189.0 189
  149.05066 35.0 35
  153.00211 52.0 52
  153.01971 1000.0 999
  154.23105 50.0 50
  163.04214 77.0 77
  165.00211 52.0 52
  165.015 35.0 35
  165.02324 133.0 133
  171.81801 52.0 52
  172.10861 37.0 37
  173.05487 44.0 44
  177.05345 778.0 777
  178.05057 35.0 35
  178.06029 66.0 66
  179.03777 58.0 58
  191.03842 35.0 35
  195.02716 473.0 473
  196.0347 48.0 48
  201.01025 62.0 62
  201.04477 93.0 93
  201.054 75.0 75
  202.99429 46.0 46
  205.03369 62.0 62
  217.04483 44.0 44
  219.03091 124.0 124
  221.02733 56.0 56
  231.05745 54.0 54
  243.01024 54.0 54
  243.06442 50.0 50
  244.07162 64.0 64
  245.0397 106.0 106
  245.04951 48.0 48
  261.0354 60.0 60
  303.09668 95.0 95
  309.04456 56.0 56
//