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MassBank Record: PR306120

Eriodictyol-7-O-neohesperidoside; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR306120
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-SA NC
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$SPLASH: splash10-0f79-0900000000-7e65a84fa55af00f32fd
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  65.00103 30.0 30
  83.01252 43.0 43
  100.05097 5.0 5
  107.01298 234.0 234
  108.01823 35.0 35
  108.99091 7.0 7
  109.02468 14.0 14
  109.03008 17.0 17
  117.03439 5.0 5
  125.02641 26.0 26
  133.02325 8.0 8
  133.03177 8.0 8
  134.03371 15.0 15
  135.04376 892.0 891
  136.01315 10.0 10
  136.01862 7.0 7
  136.04626 119.0 119
  137.03044 9.0 9
  137.0448 11.0 11
  149.01921 6.0 6
  151.00258 1000.0 999
  151.03481 11.0 11
  152.00633 83.0 83
  153.00764 18.0 18
  161.01863 9.0 9
  161.02869 22.0 22
  164.00319 6.0 6
  164.01129 31.0 31
  165.01605 25.0 25
  173.06189 7.0 7
  175.00079 15.0 15
  177.01151 7.0 7
  177.0222 11.0 11
  178.0262 5.0 5
  183.04747 6.0 6
  184.04596 6.0 6
  193.00887 13.0 13
  198.03197 5.0 5
  201.02312 6.0 6
  202.98978 6.0 6
  205.01262 7.0 7
  205.0213 8.0 8
  213.06056 6.0 6
  218.01393 7.0 7
  225.05241 9.0 9
  227.02551 15.0 15
  251.03523 7.0 7
  256.0473 10.0 10
  258.04507 8.0 8
  284.03409 11.0 11
  286.05151 14.0 14
  287.05518 11.0 11
  310.03571 5.0 5
//

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