ACCESSION: MSBNK-RIKEN-PR310508
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: Annotation level-1

CH$NAME: Dihydrohesperetin-7-O-neohesperidoside
CH$COMPOUND_CLASS: Chalcones
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 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 5.07
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 613.2127

PK$SPLASH: splash10-0m2i-0926702000-c60f80ed819aa542ed86
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
  85.02732 64.0 78
  85.03279 27.0 33
  111.00691 20.0 24
  115.03764 29.0 36
  127.04176 17.0 21
  137.0551 359.0 440
  137.06302 252.0 309
  138.0713 63.0 77
  139.03687 66.0 81
  151.02403 23.0 28
  151.03963 25.0 31
  151.04875 21.0 26
  178.00912 20.0 24
  179.01122 70.0 86
  179.06822 816.0 999
  180.06017 18.0 22
  180.07874 42.0 51
  181.07292 48.0 59
  191.07347 26.0 32
  191.08122 28.0 34
  193.04356 23.0 28
  197.08176 29.0 36
  197.81219 27.0 33
  203.06285 26.0 32
  205.07635 26.0 32
  219.05293 25.0 31
  219.06709 206.0 252
  237.07806 21.0 26
  243.09131 22.0 27
  247.06308 18.0 22
  283.70773 22.0 27
  284.07224 18.0 22
  287.08353 24.0 29
  289.09607 22.0 27
  299.09644 25.0 31
  301.10596 25.0 31
  305.09171 193.0 236
  305.10733 452.0 553
  306.10495 36.0 44
  313.08618 21.0 26
  329.08463 109.0 133
  329.10785 27.0 33
  337.01611 18.0 22
  347.02576 17.0 21
  347.08209 18.0 22
  347.11456 136.0 166
  347.13596 20.0 24
  348.11511 49.0 60
  365.1275 20.0 24
  371.10498 68.0 83
  379.07077 29.0 36
  379.10214 51.0 62
  383.1329 36.0 44
  392.27008 17.0 21
  397.11328 49.0 60
  397.13016 49.0 60
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  398.13318 25.0 31
  413.09979 18.0 22
  413.1315 33.0 40
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  415.14578 104.0 127
  416.15485 20.0 24
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  433.11365 18.0 22
  433.13483 35.0 43
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  434.13303 18.0 22
  434.14841 40.0 49
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  449.12503 42.0 51
  451.15366 431.0 528
  451.17789 152.0 186
  452.15741 55.0 67
  452.17419 20.0 24
  453.1478 70.0 86
  463.1218 29.0 36
  467.14017 110.0 135
  467.15591 42.0 51
  467.17508 30.0 37
  468.12939 25.0 31
  475.18311 17.0 21
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  491.14081 20.0 24
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  541.15149 42.0 51
  559.18634 29.0 36
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  598.19525 27.0 33
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  613.13104 25.0 31
  613.2135 419.0 513
  613.25085 23.0 28
//