ACCESSION: MSBNK-RIKEN-PR305767
RECORD_TITLE: isosakuranetin-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$NAME: isosakuranetin-7-O-neohesperidoside
CH$COMPOUND_CLASS: Flavonoid-7-O-glycosides
CH$FORMULA: C₂₈H₃₄O₁₄
CH$EXACT_MASS: 594.566
CH$SMILES: COC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1
CH$IUPAC: InChI=1S/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3
CH$LINK: INCHIKEY NLAWPKPYBMEWIR-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 5.421867
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 593.18757934783

PK$SPLASH: splash10-01p9-0980000000-c0cac5181dd25d64cf2e
PK$NUM_PEAK: 140
PK$PEAK: m/z int. rel.int.
  59.0111 8.0 8
  65.00368 12.0 12
  80.02874 13.0 13
  83.01223 46.0 46
  84.01149 8.0 8
  89.09377 7.0 7
  94.00063 6.0 6
  94.00621 16.0 16
  101.02396 9.0 9
  107.01353 118.0 118
  108.02146 54.0 54
  115.04251 9.0 9
  117.03068 8.0 8
  119.0467 17.0 17
  122.00137 16.0 16
  123.0033 28.0 28
  123.04432 9.0 9
  125.0239 7.0 7
  125.03358 11.0 11
  131.0193 9.0 9
  132.058 10.0 10
  132.35606 12.0 12
  133.02048 7.0 7
  133.02957 66.0 66
  133.06732 10.0 10
  136.01523 161.0 161
  137.02081 17.0 17
  148.62607 7.0 7
  150.02608 7.0 7
  151.00261 588.0 587
  152.00528 41.0 41
  152.01456 9.0 9
  152.13963 8.0 8
  152.90996 11.0 11
  156.05341 9.0 9
  158.03212 8.0 8
  159.04556 10.0 10
  160.01132 9.0 9
  164.01079 999.0 998
  165.01353 80.0 80
  165.03239 7.0 7
  169.06329 10.0 10
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  170.05997 7.0 7
  170.06773 14.0 14
  174.07208 22.0 22
  175.00478 8.0 8
  175.07541 126.0 126
  176.01366 7.0 7
  176.08089 17.0 17
  177.01646 53.0 53
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  183.04933 19.0 19
  184.04675 26.0 26
  184.05833 21.0 21
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  242.05096 18.0 18
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  257.11258 7.0 7
  264.0744 8.0 8
  269.03915 93.0 93
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  270.05124 473.0 473
  271.0542 31.0 31
  271.06607 7.0 7
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  283.06931 9.0 9
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  284.07974 9.0 9
  285.0762 1000.0 999
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  286.07755 160.0 160
  286.09656 24.0 24
  287.08411 8.0 8
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  407.95395 9.0 9
//