ACCESSION: MSBNK-RIKEN-PR302758
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$SPLASH: splash10-0ika-0002914000-b3afc138bef71a4e37db
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  85.02691 17.0 17
  129.04143 11.0 11
  254.74554 10.0 10
  281.07364 40.0 40
  282.07181 12.0 12
  302.99722 12.0 12
  303.07822 119.0 119
  303.09241 139.0 139
  304.09006 167.0 167
  327.07919 12.0 12
  331.05835 14.0 14
  345.06851 12.0 12
  345.09253 77.0 77
  346.08655 11.0 11
  346.11804 12.0 12
  348.92889 28.0 28
  368.93314 13.0 13
  369.08844 20.0 20
  411.12064 15.0 15
  413.09335 10.0 10
  413.1059 18.0 18
  413.13443 12.0 12
  414.06241 19.0 19
  414.12146 18.0 18
  429.09247 15.0 15
  431.1283 31.0 31
  431.16171 18.0 18
  433.14886 32.0 32
  437.13043 13.0 13
  441.12228 12.0 12
  443.08829 13.0 13
  447.10376 24.0 24
  447.12033 72.0 72
  447.13895 63.0 63
  448.13574 27.0 27
  448.97644 15.0 15
  449.08826 11.0 11
  449.14474 799.0 798
  450.12418 39.0 39
  450.15021 158.0 158
  450.18622 21.0 21
  452.16681 18.0 18
  456.12268 25.0 25
  465.08893 13.0 13
  465.11606 40.0 40
  465.13171 96.0 96
  465.15173 168.0 168
  466.13513 84.0 84
  467.13547 24.0 24
  467.14996 41.0 41
  473.14294 16.0 16
  489.13361 46.0 46
  489.16104 11.0 11
  490.11511 21.0 21
  491.11279 10.0 10
  492.16754 22.0 22
  497.15265 17.0 17
  501.57922 21.0 21
  507.10245 10.0 10
  513.14801 20.0 20
  539.17633 10.0 10
  557.13617 13.0 13
  557.164 16.0 16
  559.18073 15.0 15
  575.11029 14.0 14
  575.17474 58.0 58
  575.20782 12.0 12
  576.18549 10.0 10
  593.14563 10.0 10
  593.18744 84.0 84
  611.13068 18.0 18
  611.15857 45.0 45
  611.19861 1000.0 999
//