ACCESSION: MSBNK-RIKEN-PR302944
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$SPLASH: splash10-004r-0912000000-9d6ca50e2671178904d9
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  68.94267 11.0 11
  69.02879 25.0 25
  71.04868 23.0 23
  72.17247 20.0 20
  85.02856 47.0 47
  85.0334 15.0 15
  119.84914 12.0 12
  127.03331 22.0 22
  127.04061 36.0 36
  135.03992 11.0 11
  137.0603 613.0 612
  138.04871 21.0 21
  138.06384 107.0 107
  139.03136 12.0 12
  150.06805 15.0 15
  151.04156 27.0 27
  151.06522 11.0 11
  151.07454 24.0 24
  161.05769 17.0 17
  161.06435 23.0 23
  161.07083 17.0 17
  166.06122 14.0 14
  169.04927 37.0 37
  177.05472 42.0 42
  178.06308 14.0 14
  178.77074 12.0 12
  179.06978 1000.0 999
  180.05647 20.0 20
  180.07071 75.0 75
  191.0658 26.0 26
  191.07704 14.0 14
  193.05492 51.0 51
  214.084 26.0 26
  215.05446 21.0 21
  217.04137 17.0 17
  219.05292 39.0 39
  219.06471 80.0 80
  219.08249 29.0 29
  221.08649 10.0 10
  249.08354 42.0 42
  255.08354 15.0 15
  273.08585 14.0 14
  279.08914 11.0 11
  285.04819 13.0 13
  287.09058 74.0 74
  287.10385 20.0 20
  288.09277 10.0 10
  289.10452 13.0 13
  289.31512 17.0 17
  301.11499 23.0 23
  305.07687 36.0 36
  305.09811 43.0 43
  305.11151 80.0 80
  306.09601 11.0 11
  317.0903 16.0 16
  317.10907 17.0 17
  321.09338 18.0 18
  323.08856 19.0 19
  325.06516 23.0 23
  329.08023 12.0 12
  329.09451 12.0 12
  329.1095 15.0 15
  330.1088 18.0 18
  347.12195 11.0 11
  355.12463 22.0 22
  371.12238 13.0 13
  375.10602 20.0 20
  379.11981 50.0 50
  380.11658 14.0 14
  385.12061 12.0 12
  395.07196 26.0 26
  395.10172 11.0 11
  395.12573 14.0 14
  397.12823 80.0 80
  397.14841 19.0 19
  399.13879 20.0 20
  407.11685 12.0 12
  413.1095 13.0 13
  415.12311 17.0 17
  431.14624 20.0 20
  463.14725 11.0 11
  475.13559 20.0 20
  487.15161 13.0 13
//