ACCESSION: MSBNK-RIKEN-PR305520
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-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$NAME: Kaempferol-7-O-neohesperidoside
CH$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$SPLASH: splash10-000i-0390000000-cd6716126d77ac6cbf64
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  93.03363 24.0 24
  95.01173 25.0 25
  107.01356 45.0 45
  108.01852 37.0 37
  109.03103 9.0 9
  112.00636 8.0 8
  132.02299 10.0 10
  133.02751 10.0 10
  136.01788 13.0 13
  143.04697 9.0 9
  146.03622 9.0 9
  149.9938 23.0 23
  151.00128 147.0 147
  152.00096 9.0 9
  154.0446 9.0 9
  156.05446 12.0 12
  157.0262 15.0 15
  159.04549 12.0 12
  161.05061 10.0 10
  163.00014 12.0 12
  164.00969 38.0 38
  165.02551 14.0 14
  167.04568 19.0 19
  169.06174 13.0 13
  174.03119 10.0 10
  184.0441 8.0 8
  185.06206 19.0 19
  186.05809 9.0 9
  186.06702 14.0 14
  189.05475 11.0 11
  190.0229 9.0 9
  196.04991 10.0 10
  199.02693 9.0 9
  201.05777 13.0 13
  211.03473 33.0 33
  211.04575 8.0 8
  212.04881 14.0 14
  212.07153 17.0 17
  213.05617 24.0 24
  215.0271 10.0 10
  216.03172 9.0 9
  217.05142 12.0 12
  229.04726 12.0 12
  229.05724 32.0 32
  230.05594 12.0 12
  231.04489 13.0 13
  239.03893 22.0 22
  239.04874 15.0 15
  240.0407 27.0 27
  243.03268 17.0 17
  255.02211 19.0 19
  255.04221 19.0 19
  257.04382 30.0 30
  283.03384 26.0 26
  284.01959 24.0 24
  284.03363 67.0 67
  285.04074 1000.0 999
  286.03287 41.0 41
  286.04636 155.0 155
  287.04312 14.0 14
  288.04718 9.0 9
//