ACCESSION: MSBNK-RIKEN-PR305740
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$SPLASH: splash10-01p9-0790000000-1d34b346398eb6a40e6c
PK$NUM_PEAK: 138
PK$PEAK: m/z int. rel.int.
  71.01427 8.0 8
  80.38108 9.0 9
  83.01364 9.0 9
  84.0136 11.0 11
  87.00584 10.0 10
  89.02153 8.0 8
  94.00513 9.0 9
  101.02272 10.0 10
  107.01294 65.0 65
  108.02375 27.0 27
  109.02991 9.0 9
  110.02778 9.0 9
  119.0442 9.0 9
  119.05412 14.0 14
  120.01937 10.0 10
  121.02144 8.0 8
  121.99944 28.0 28
  124.017 10.0 10
  125.02234 32.0 32
  127.05599 15.0 15
  131.01523 8.0 8
  132.02266 9.0 9
  133.02168 8.0 8
  134.02852 13.0 13
  135.01164 13.0 13
  136.01407 133.0 133
  136.02332 32.0 32
  137.02002 11.0 11
  138.42473 7.0 7
  148.04861 10.0 10
  149.02275 20.0 20
  151.00232 530.0 529
  152.0063 68.0 68
  153.00571 26.0 26
  153.01846 11.0 11
  159.03865 23.0 23
  160.0562 10.0 10
  161.06276 8.0 8
  163.00252 9.0 9
  164.0092 821.0 820
  165.0105 40.0 40
  165.02113 12.0 12
  166.01582 10.0 10
  167.05214 13.0 13
  172.05006 12.0 12
  172.05772 9.0 9
  175.07373 89.0 89
  176.08617 11.0 11
  176.44456 7.0 7
  177.01869 36.0 36
  181.24757 10.0 10
  182.06552 8.0 8
  183.03572 9.0 9
  183.05681 11.0 11
  184.05202 46.0 46
  185.02338 8.0 8
  186.02448 49.0 49
  186.04189 10.0 10
  186.07547 9.0 9
  187.03796 11.0 11
  187.04935 10.0 10
  189.98897 10.0 10
  192.00339 8.0 8
  196.09253 9.0 9
  197.05977 11.0 11
  198.02515 9.0 9
  198.06454 72.0 72
  198.07954 32.0 32
  199.0701 21.0 21
  199.0802 77.0 77
  200.04335 26.0 26
  200.07083 8.0 8
  200.1028 13.0 13
  201.05603 98.0 98
  202.06273 72.0 72
  202.99887 8.0 8
  205.01462 8.0 8
  206.02893 8.0 8
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  211.03189 9.0 9
  211.04233 8.0 8
  212.0887 9.0 9
  213.05156 11.0 11
  214.05962 8.0 8
  215.43439 7.0 7
  217.08511 81.0 81
  219.02905 23.0 23
  220.03448 10.0 10
  225.05246 30.0 30
  226.04927 28.0 28
  226.06407 125.0 125
  226.28201 8.0 8
  227.03755 9.0 9
  227.07097 8.0 8
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  228.03911 16.0 16
  228.04906 20.0 20
  228.08563 7.0 7
  229.04645 8.0 8
  239.07379 9.0 9
  241.04567 24.0 24
  241.05502 28.0 28
  241.08231 169.0 169
  241.09439 38.0 38
  242.08867 44.0 44
  243.05511 21.0 21
  243.07124 117.0 117
  243.10039 8.0 8
  244.07811 14.0 14
  251.03314 7.0 7
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  253.045 8.0 8
  255.03094 9.0 9
  255.05939 7.0 7
  256.06674 16.0 16
  257.08478 24.0 24
  267.05963 8.0 8
  268.03928 15.0 15
  269.03397 15.0 15
  269.04517 65.0 65
  269.61664 8.0 8
  270.05353 333.0 333
  270.41785 9.0 9
  271.0528 108.0 108
  272.05136 7.0 7
  280.65515 10.0 10
  284.06207 15.0 15
  285.07663 1000.0 999
  286.06891 68.0 68
  286.08234 119.0 119
  287.07025 8.0 8
  287.0874 7.0 7
  295.04443 10.0 10
  299.09103 17.0 17
  315.62839 12.0 12
  327.09238 7.0 7
  349.11029 9.0 9
  386.00024 8.0 8
//