ACCESSION: MSBNK-RIKEN-PR305741
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$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 639.19305865183

PK$SPLASH: splash10-000i-0290000000-f31330968634533da171
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
  65.00301 7.0 7
  83.01557 7.0 7
  107.01471 7.0 7
  132.0556 8.0 8
  136.01547 34.0 34
  137.01849 10.0 10
  150.99985 98.0 98
  151.00717 44.0 44
  152.01242 8.0 8
  156.05316 9.0 9
  163.17107 6.0 6
  163.72722 7.0 7
  164.01306 221.0 221
  165.01038 7.0 7
  165.021 41.0 41
  174.02892 11.0 11
  175.07193 45.0 45
  175.08173 10.0 10
  177.01561 12.0 12
  181.42229 6.0 6
  182.21352 6.0 6
  186.02 8.0 8
  186.03436 6.0 6
  187.03244 16.0 16
  197.05518 6.0 6
  198.06801 22.0 22
  199.07887 15.0 15
  200.05229 12.0 12
  200.07222 6.0 6
  201.05215 52.0 52
  202.06041 7.0 7
  203.06886 14.0 14
  204.08389 8.0 8
  208.05385 8.0 8
  209.0596 9.0 9
  215.06837 22.0 22
  217.08122 14.0 14
  217.08942 7.0 7
  225.04822 9.0 9
  226.05524 24.0 24
  226.06464 31.0 31
  227.05426 6.0 6
  234.00488 9.0 9
  235.37445 8.0 8
  241.07236 19.0 19
  241.08571 148.0 148
  242.09161 58.0 58
  242.1048 10.0 10
  243.06136 20.0 20
  243.07359 14.0 14
  244.07349 9.0 9
  253.65543 6.0 6
  256.06876 7.0 7
  256.07782 8.0 8
  257.07309 6.0 6
  262.181 13.0 13
  266.05347 6.0 6
  267.05533 6.0 6
  269.04626 24.0 24
  269.08682 7.0 7
  270.05438 214.0 214
  270.97125 6.0 6
  271.048 7.0 7
  271.39206 8.0 8
  273.06177 8.0 8
  283.0697 12.0 12
  284.06552 6.0 6
  284.22195 7.0 7
  284.98816 9.0 9
  285.0762 1000.0 999
  285.19226 6.0 6
  286.0719 82.0 82
  286.08109 129.0 129
  286.61923 6.0 6
  287.08475 7.0 7
  288.07178 9.0 9
  288.09146 11.0 11
  299.09732 7.0 7
  310.09283 7.0 7
  311.09042 6.0 6
  324.0654 9.0 9
  327.09918 6.0 6
  328.10803 8.0 8
  340.08826 7.0 7
  378.09113 6.0 6
//