MassBank Record: MSBNK-RIKEN-PR305599
ACCESSION: MSBNK-RIKEN-PR305599
RECORD_TITLE: Kaempferol-3-O-galactoside-7-O-rhamnoside; 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$NAME: Kaempferol-3-O-galactoside-7-O-rhamnoside
CH$COMPOUND_CLASS: Flavonoid-7-O-glycosides
CH$FORMULA: C27H30O15
CH$EXACT_MASS: 594.522
CH$SMILES: CC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)39-12-6-13(30)16-14(7-12)40-24(10-2-4-11(29)5-3-10)25(19(16)33)42-27-23(37)21(35)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3
CH$LINK: INCHIKEY
JYXSWDCPHRTYGU-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.5989
AC$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: splash10-001i-0090800000-fe70b2e421497087b2ea
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
107.01077 5.0 5
144.29106 11.0 11
150.99995 35.0 35
152.00206 12.0 12
153.0134 9.0 9
174.0295 6.0 6
178.99509 12.0 12
181.05959 8.0 8
181.79926 5.0 5
192.20064 9.0 9
213.05618 7.0 7
239.07233 5.0 5
244.8358 10.0 10
255.01276 15.0 15
255.02557 22.0 22
256.05103 7.0 7
257.05258 7.0 7
270.05569 6.0 6
270.08142 7.0 7
281.29483 7.0 7
283.02399 1000.0 999
283.05045 10.0 10
284.02844 394.0 394
285.0376 831.0 830
286.021 6.0 6
286.03448 34.0 34
286.04587 54.0 54
286.33286 7.0 7
287.0347 7.0 7
287.04404 24.0 24
299.05508 9.0 9
300.04822 7.0 7
300.05899 10.0 10
303.45856 8.0 8
308.51218 6.0 6
309.11624 5.0 5
327.04721 27.0 27
327.08798 7.0 7
329.06348 5.0 5
335.0553 9.0 9
353.06564 6.0 6
353.09109 8.0 8
359.06259 7.0 7
361.16098 5.0 5
366.38306 5.0 5
395.63034 7.0 7
419.11118 8.0 8
429.90216 5.0 5
430.08981 921.0 920
431.09436 350.0 350
432.01144 6.0 6
432.1041 78.0 78
447.09216 669.0 668
447.17844 5.0 5
448.08765 130.0 130
448.10519 46.0 46
448.12811 6.0 6
448.67468 5.0 5
449.08136 7.0 7
449.10925 33.0 33
450.0816 6.0 6
514.14313 6.0 6
593.15198 97.0 97
//