ACCESSION: MSBNK-RIKEN-PR306629
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$SPLASH: splash10-0udi-0109000000-588b5c747942737a3290
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  125.02271 237.0 237
  126.02549 8.0 8
  126.03184 7.0 7
  131.03548 5.0 5
  149.02391 12.0 12
  152.01276 5.0 5
  166.02441 31.0 31
  166.03429 7.0 7
  167.03395 7.0 7
  179.03482 12.0 12
  204.04376 5.0 5
  209.04823 10.0 10
  219.0558 9.0 9
  219.06967 24.0 24
  241.08472 6.0 6
  244.07217 7.0 7
  285.07285 19.0 19
  286.07404 11.0 11
  288.0538 17.0 17
  288.06641 37.0 37
  289.07141 9.0 9
  294.05533 6.0 6
  303.08585 1000.0 999
  304.08936 167.0 167
  305.08606 34.0 34
  305.09985 8.0 8
  313.06992 7.0 7
  313.10016 8.0 8
  315.08261 5.0 5
  317.10342 10.0 10
  327.07047 15.0 15
  327.08755 88.0 88
  328.08734 24.0 24
  342.07565 8.0 8
  345.09143 29.0 29
  345.10181 32.0 32
  357.09595 19.0 19
  369.08676 12.0 12
  369.10028 18.0 18
  372.08615 6.0 6
  387.11044 18.0 18
  388.10803 11.0 11
  405.10934 6.0 6
  406.12314 8.0 8
  429.11032 8.0 8
  433.15021 11.0 11
  491.15973 60.0 60
  492.15482 14.0 14
  492.17038 6.0 6
  493.15198 10.0 10
  611.19641 124.0 124
//