ACCESSION: MSBNK-RIKEN-PR306143
RECORD_TITLE: Eriodictyol-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$NAME: Eriodictyol-7-O-neohesperidoside
CH$COMPOUND_CLASS: Flavonoid-7-O-glycosides
CH$FORMULA: C₂₇H₃₂O₁₅
CH$EXACT_MASS: 596.538
CH$SMILES: CC1OC(OC2C(O)C(O)C(CO)OC2OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3
CH$LINK: INCHIKEY OBKKEZLIABHSGY-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 4.035367
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 595.16684384783

PK$SPLASH: splash10-0udr-0900000000-194e803775127e172719
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  65.00117 12.0 12
  65.00701 6.0 6
  85.02996 6.0 6
  95.01852 11.0 11
  106.03977 9.0 9
  107.01276 305.0 305
  107.04884 19.0 19
  108.01291 14.0 14
  108.02098 7.0 7
  108.99357 11.0 11
  109.02948 21.0 21
  115.04113 6.0 6
  121.02384 7.0 7
  125.02402 42.0 42
  131.01532 10.0 10
  134.03888 14.0 14
  135.0444 937.0 936
  136.01234 13.0 13
  136.04662 80.0 80
  136.05528 19.0 19
  137.05128 11.0 11
  149.02551 13.0 13
  151.00301 1000.0 999
  152.0002 37.0 37
  152.00648 42.0 42
  153.00117 6.0 6
  153.01387 7.0 7
  161.02382 31.0 31
  161.03474 8.0 8
  163.02724 9.0 9
  164.01282 27.0 27
  164.02255 6.0 6
  165.01707 11.0 11
  166.02258 8.0 8
  174.03287 11.0 11
  175.00365 12.0 12
  176.01332 13.0 13
  177.00473 7.0 7
  177.01833 8.0 8
  177.07005 6.0 6
  193.0135 8.0 8
  194.01627 5.0 5
  196.04266 7.0 7
  197.05838 8.0 8
  199.03191 11.0 11
  201.01527 12.0 12
  201.02461 20.0 20
  201.05806 7.0 7
  205.01534 5.0 5
  212.06332 8.0 8
  215.04251 6.0 6
  217.0118 8.0 8
  217.0486 8.0 8
  225.05876 6.0 6
  230.05515 5.0 5
  240.04468 6.0 6
  241.04997 9.0 9
  256.03391 5.0 5
  285.04422 22.0 22
  286.0462 16.0 16
//