ACCESSION: MSBNK-RIKEN-PR302934
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$SPLASH: splash10-0m2i-0926702000-f8c31ac65251c7055fa5
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
  85.02732 78.0 78
  85.03279 33.0 33
  111.00691 25.0 25
  115.03764 36.0 36
  127.04176 21.0 21
  137.0551 440.0 440
  137.06302 309.0 309
  138.0713 77.0 77
  139.03687 81.0 81
  151.02403 28.0 28
  151.03963 31.0 31
  151.04875 26.0 26
  178.00912 25.0 25
  179.01122 86.0 86
  179.06822 1000.0 999
  180.06017 22.0 22
  180.07874 51.0 51
  181.07292 59.0 59
  191.07347 32.0 32
  191.08122 34.0 34
  193.04356 28.0 28
  197.08176 36.0 36
  197.81219 33.0 33
  203.06285 32.0 32
  205.07635 32.0 32
  219.05293 31.0 31
  219.06709 252.0 252
  237.07806 26.0 26
  243.09131 27.0 27
  247.06308 22.0 22
  283.70773 27.0 27
  284.07224 22.0 22
  287.08353 29.0 29
  289.09607 27.0 27
  299.09644 31.0 31
  301.10596 31.0 31
  305.09171 237.0 237
  305.10733 554.0 553
  306.10495 44.0 44
  313.08618 26.0 26
  329.08463 134.0 134
  329.10785 33.0 33
  337.01611 22.0 22
  347.02576 21.0 21
  347.08209 22.0 22
  347.11456 167.0 167
  347.13596 25.0 25
  348.11511 60.0 60
  365.1275 25.0 25
  371.10498 83.0 83
  379.07077 36.0 36
  379.10214 62.0 62
  383.1329 44.0 44
  392.27008 21.0 21
  397.11328 60.0 60
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  397.14813 21.0 21
  398.13318 31.0 31
  413.09979 22.0 22
  413.1315 40.0 40
  414.12387 31.0 31
  415.14578 127.0 127
  416.15485 25.0 25
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  427.15869 29.0 29
  433.11365 22.0 22
  433.13483 43.0 43
  433.14993 65.0 65
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  434.13303 22.0 22
  434.14841 49.0 49
  434.16956 45.0 45
  434.40582 21.0 21
  440.38535 26.0 26
  449.12503 51.0 51
  451.15366 528.0 527
  451.17789 186.0 186
  452.15741 67.0 67
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  453.1478 86.0 86
  463.1218 36.0 36
  467.14017 135.0 135
  467.15591 51.0 51
  467.17508 37.0 37
  468.12939 31.0 31
  475.18311 21.0 21
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  541.15149 51.0 51
  559.18634 36.0 36
  577.16803 25.0 25
  595.19409 86.0 86
  598.19525 33.0 33
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  613.13104 31.0 31
  613.2135 513.0 512
  613.25085 28.0 28
//