ACCESSION: MSBNK-RIKEN-PR302949
RECORD_TITLE: Dihydrohesperetin-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$NAME: Dihydrohesperetin-7-O-neohesperidoside
CH$COMPOUND_CLASS: Flavonoid O-glycosides
CH$FORMULA: C₂₈H₃₆O₁₅
CH$EXACT_MASS: 612.581
CH$SMILES: COC1=C(O)C=C(CCC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O)C=C1
CH$IUPAC: InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
CH$LINK: INCHIKEY ITVGXXMINPYUHD-CUVHLRMHSA-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 5.073534
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 613.2126969

PK$SPLASH: splash10-000i-0910000000-eb575cc9c5530152d30a
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  69.03677 17.0 17
  71.04482 22.0 22
  72.0526 9.0 9
  83.0487 14.0 14
  85.00265 8.0 8
  85.0287 12.0 12
  85.03468 8.0 8
  112.01127 16.0 16
  123.05212 13.0 13
  127.03797 13.0 13
  137.04073 17.0 17
  137.05978 1000.0 999
  138.06212 89.0 89
  139.02762 15.0 15
  145.06697 20.0 20
  152.98561 9.0 9
  157.05849 21.0 21
  161.05708 13.0 13
  163.04324 10.0 10
  166.05016 12.0 12
  169.04698 16.0 16
  176.04279 11.0 11
  177.02432 8.0 8
  177.05704 10.0 10
  177.0979 17.0 17
  179.06982 72.0 72
  180.07018 35.0 35
  181.05197 9.0 9
  191.03177 10.0 10
  191.06683 13.0 13
  193.02856 11.0 11
  194.00632 8.0 8
  201.05573 9.0 9
  203.07555 14.0 14
  203.08307 15.0 15
  204.98566 13.0 13
  216.03386 17.0 17
  219.06274 27.0 27
  222.09482 10.0 10
  227.05582 15.0 15
  229.05528 15.0 15
  245.0714 30.0 30
  245.08382 18.0 18
  247.04694 13.0 13
  249.05705 13.0 13
  249.0941 13.0 13
  256.05347 9.0 9
  269.07205 10.0 10
  281.07452 13.0 13
  299.04523 8.0 8
  307.04318 8.0 8
  338.11334 8.0 8
  339.07709 8.0 8
  410.3609 10.0 10
//