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MassBank Record: PR305493

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

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

ACCESSION: PR305493
RECORD_TITLE: Kaempferol-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$NAME: Kaempferol-7-O-neohesperidoside
CH$COMPOUND_CLASS: Flavonoid-7-O-glycosides
CH$FORMULA: C27H30O15
CH$EXACT_MASS: 594.522
CH$SMILES: CC1OC(OC2C(O)C(O)C(CO)OC2OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3
CH$LINK: INCHIKEY ZEJXENDZTYVXDP-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 4.33045
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 593.15119384783

PK$SPLASH: splash10-000i-0390000000-5caa2e966001ca39c4c3
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  83.0139 11.0 11
  93.03642 8.0 8
  107.01255 62.0 62
  108.0153 25.0 25
  131.05032 18.0 18
  132.02151 12.0 12
  134.02914 9.0 9
  135.00983 10.0 10
  136.01369 17.0 17
  143.04674 11.0 11
  149.02168 13.0 13
  149.98869 8.0 8
  149.99864 20.0 20
  151.00143 171.0 171
  152.00734 20.0 20
  153.04057 8.0 8
  154.03928 10.0 10
  155.04802 15.0 15
  158.03323 7.0 7
  163.00719 29.0 29
  164.00687 8.0 8
  165.01601 19.0 19
  167.04774 11.0 11
  167.19681 8.0 8
  169.06729 12.0 12
  171.03783 13.0 13
  173.01392 9.0 9
  183.0294 8.0 8
  183.04013 8.0 8
  184.05293 23.0 23
  185.05589 10.0 10
  185.06615 14.0 14
  186.06898 13.0 13
  187.03558 9.0 9
  188.04474 9.0 9
  189.0509 10.0 10
  195.04474 18.0 18
  198.02937 11.0 11
  199.04112 14.0 14
  201.05542 39.0 39
  208.65892 8.0 8
  211.0351 26.0 26
  213.03961 10.0 10
  214.02927 10.0 10
  215.02701 9.0 9
  227.02907 24.0 24
  227.03621 10.0 10
  229.04507 8.0 8
  229.0659 8.0 8
  239.01822 7.0 7
  239.03654 8.0 8
  240.04152 10.0 10
  241.05002 13.0 13
  242.05421 9.0 9
  255.01518 20.0 20
  255.02657 8.0 8
  257.04089 57.0 57
  257.05252 15.0 15
  269.04926 13.0 13
  283.02158 10.0 10
  284.01477 22.0 22
  284.03314 188.0 188
  285.03851 1000.0 999
  286.04352 179.0 179
  287.04089 21.0 21
  298.92444 11.0 11
  414.68195 9.0 9
//

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