ACCESSION: MSBNK-RIKEN-PR302773
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$SPLASH: splash10-0gvk-0002902000-0f30e51dccbba4348b7a
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  71.04909 23.0 23
  85.02412 48.0 48
  129.05922 26.0 26
  145.04495 38.0 38
  255.08809 43.0 43
  303.04065 41.0 41
  303.04956 63.0 63
  303.07904 308.0 308
  303.091 336.0 336
  304.08737 66.0 66
  309.1282 25.0 25
  315.08905 31.0 31
  327.08347 32.0 32
  345.08517 110.0 110
  369.09515 35.0 35
  413.1232 32.0 32
  413.1405 60.0 60
  425.09509 36.0 36
  431.13187 223.0 223
  432.11963 23.0 23
  447.10101 88.0 88
  447.11606 72.0 72
  447.13623 150.0 150
  447.15414 31.0 31
  448.14066 26.0 26
  449.13263 467.0 467
  449.15317 560.0 559
  449.18945 49.0 49
  450.13196 118.0 118
  450.1622 146.0 146
  450.35248 38.0 38
  451.14206 109.0 109
  465.09219 22.0 22
  465.14047 348.0 348
  465.84885 31.0 31
  466.11966 27.0 27
  466.14163 210.0 210
  473.13568 27.0 27
  473.17157 50.0 50
  489.14462 175.0 175
  491.12564 23.0 23
  491.14236 34.0 34
  491.16251 23.0 23
  492.16129 58.0 58
  521.14923 31.0 31
  545.46771 23.0 23
  557.17346 32.0 32
  575.15259 38.0 38
  575.18713 22.0 22
  593.16595 58.0 58
  593.20123 101.0 101
  594.17175 27.0 27
  611.19531 1000.0 999
//