ACCESSION: MSBNK-RIKEN-PR305768
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$SPLASH: splash10-000i-0390000000-d84d576bcec32a4da490
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  52.52444 7.0 7
  107.01164 7.0 7
  121.99722 15.0 15
  125.03048 12.0 12
  136.01187 9.0 9
  136.01656 6.0 6
  141.60495 7.0 7
  145.02737 7.0 7
  145.06709 8.0 8
  146.65984 6.0 6
  147.04614 7.0 7
  148.01358 8.0 8
  151.00137 98.0 98
  157.12971 16.0 16
  158.07986 7.0 7
  161.16463 7.0 7
  164.01283 213.0 213
  165.00769 16.0 16
  174.99809 7.0 7
  175.07571 35.0 35
  175.08334 9.0 9
  176.00485 9.0 9
  176.07947 6.0 6
  177.01382 17.0 17
  179.04378 7.0 7
  182.07309 21.0 21
  183.04811 7.0 7
  186.07458 10.0 10
  188.0481 16.0 16
  191.25494 8.0 8
  193.02135 8.0 8
  197.06102 9.0 9
  198.06728 49.0 49
  199.07268 15.0 15
  201.05225 46.0 46
  204.00735 8.0 8
  206.39273 11.0 11
  215.06297 8.0 8
  217.08475 16.0 16
  217.09438 9.0 9
  217.97516 6.0 6
  222.86902 7.0 7
  226.05972 24.0 24
  226.0708 20.0 20
  228.03734 7.0 7
  228.05252 9.0 9
  228.07431 7.0 7
  240.07915 10.0 10
  241.04651 11.0 11
  241.08073 37.0 37
  241.09558 22.0 22
  242.05386 11.0 11
  242.07846 9.0 9
  242.09436 23.0 23
  243.06036 54.0 54
  243.08772 9.0 9
  244.06567 7.0 7
  255.06731 7.0 7
  256.07828 9.0 9
  257.08102 27.0 27
  270.05283 122.0 122
  271.0603 17.0 17
  273.00537 6.0 6
  284.06747 13.0 13
  285.07681 1000.0 999
  285.12344 8.0 8
  286.08011 157.0 157
  287.07532 14.0 14
  299.10822 6.0 6
  309.0791 9.0 9
  325.08798 6.0 6
  327.07413 15.0 15
  327.09155 9.0 9
  336.06281 9.0 9
  339.07156 7.0 7
  473.1571 6.0 6
//