ACCESSION: MSBNK-RIKEN-PR306649
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$SMILES: COC1=C(O)C=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1
CH$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
CH$LINK: INCHIKEY ITVGXXMINPYUHD-UHFFFAOYSA-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 NEGATIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 5.07335
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 611.19814404783

PK$SPLASH: splash10-0udi-0219000000-1e383246dd830de07cc0
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  125.02253 184.0 184
  126.02483 16.0 16
  131.03427 6.0 6
  149.02164 17.0 17
  151.0036 9.0 9
  152.01297 16.0 16
  153.01593 10.0 10
  166.02301 15.0 15
  166.03183 7.0 7
  167.03418 22.0 22
  175.07776 5.0 5
  180.04097 9.0 9
  191.03362 5.0 5
  200.07851 10.0 10
  200.08952 7.0 7
  209.04424 15.0 15
  209.05391 7.0 7
  217.08833 5.0 5
  219.06381 23.0 23
  241.08128 12.0 12
  244.07161 16.0 16
  245.0811 8.0 8
  259.08801 12.0 12
  259.10233 7.0 7
  285.06519 13.0 13
  285.08252 9.0 9
  287.05392 6.0 6
  288.06558 43.0 43
  289.0726 18.0 18
  303.08591 1000.0 999
  304.09042 170.0 170
  305.08551 13.0 13
  305.10013 9.0 9
  312.05896 8.0 8
  313.08456 9.0 9
  327.07758 36.0 36
  327.09406 61.0 61
  328.09741 21.0 21
  345.09613 37.0 37
  357.09659 13.0 13
  369.09689 20.0 20
  387.10983 14.0 14
  405.1217 7.0 7
  433.15125 6.0 6
  486.66699 5.0 5
  491.14404 30.0 30
  491.1564 69.0 69
  492.16696 15.0 15
  611.19971 138.0 138
//