ACCESSION: MSBNK-RIKEN-PR305714
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$SPLASH: splash10-000i-0390000000-b681929533832c23ec1c
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
  71.00992 9.0 9
  81.02943 9.0 9
  83.01561 7.0 7
  89.01778 14.0 14
  104.94524 13.0 13
  107.00832 7.0 7
  107.01356 9.0 9
  124.01558 7.0 7
  125.01996 19.0 19
  130.03833 10.0 10
  133.02942 13.0 13
  134.02963 7.0 7
  136.01527 21.0 21
  136.02257 7.0 7
  149.02495 23.0 23
  151.00128 101.0 101
  151.00883 27.0 27
  152.00439 33.0 33
  153.01942 7.0 7
  164.00975 208.0 208
  165.0078 7.0 7
  165.01671 25.0 25
  166.01465 11.0 11
  170.0753 8.0 8
  171.04343 8.0 8
  173.05452 10.0 10
  175.07167 17.0 17
  175.50139 8.0 8
  176.08128 10.0 10
  178.01363 7.0 7
  182.0726 8.0 8
  182.07794 20.0 20
  184.04385 9.0 9
  184.05138 29.0 29
  186.02255 8.0 8
  186.03264 28.0 28
  186.07419 12.0 12
  193.00906 11.0 11
  197.85976 7.0 7
  198.06404 16.0 16
  198.07292 7.0 7
  199.07182 24.0 24
  199.08391 7.0 7
  200.06804 8.0 8
  201.04327 7.0 7
  201.05592 29.0 29
  202.05281 9.0 9
  202.07217 7.0 7
  203.078 19.0 19
  208.04361 13.0 13
  215.06549 11.0 11
  215.38773 11.0 11
  217.01376 8.0 8
  217.08327 9.0 9
  217.09453 12.0 12
  223.07208 9.0 9
  225.06113 16.0 16
  226.06033 49.0 49
  227.02557 13.0 13
  227.06784 14.0 14
  229.01233 10.0 10
  229.0403 7.0 7
  241.04529 8.0 8
  241.08571 56.0 56
  242.08099 9.0 9
  243.06557 41.0 41
  244.062 17.0 17
  254.05914 26.0 26
  255.10295 7.0 7
  256.07202 12.0 12
  257.07471 9.0 9
  267.17853 9.0 9
  269.02994 9.0 9
  269.03885 9.0 9
  270.05032 130.0 130
  270.05817 50.0 50
  271.05417 34.0 34
  271.07397 14.0 14
  281.06653 11.0 11
  283.0498 9.0 9
  283.05948 21.0 21
  285.07507 1000.0 999
  286.07086 83.0 83
  286.08206 119.0 119
  287.08051 16.0 16
  288.08411 7.0 7
  294.05313 8.0 8
  309.07675 8.0 8
  312.85489 7.0 7
  327.08649 21.0 21
//