MassBank Record: MSBNK-RIKEN-PR305575
ACCESSION: MSBNK-RIKEN-PR305575
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-0090800000-41cd6503cc41f60519aa
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
124.01335 6.0 6
124.73054 7.0 7
133.42572 6.0 6
148.28758 7.0 7
149.02127 8.0 8
151.00276 16.0 16
152.00174 6.0 6
153.01648 6.0 6
161.33739 6.0 6
168.67705 6.0 6
169.01306 5.0 5
174.03258 11.0 11
178.93529 7.0 7
179.04103 8.0 8
187.03674 7.0 7
208.73274 7.0 7
209.00471 11.0 11
217.05544 7.0 7
226.32071 7.0 7
227.02684 6.0 6
229.05858 6.0 6
237.05223 8.0 8
241.92476 7.0 7
244.37141 6.0 6
251.24557 10.0 10
255.02246 7.0 7
255.03296 25.0 25
256.07193 7.0 7
257.04517 14.0 14
269.04431 14.0 14
277.05859 6.0 6
283.0231 1000.0 999
283.04913 7.0 7
284.02899 378.0 378
284.05682 6.0 6
284.87241 7.0 7
285.0386 750.0 749
286.04105 154.0 154
287.034 7.0 7
287.05078 7.0 7
287.48132 7.0 7
288.05621 6.0 6
290.85297 6.0 6
293.06601 6.0 6
297.60574 7.0 7
299.04919 6.0 6
303.8132 8.0 8
313.03809 7.0 7
314.047 19.0 19
327.04044 19.0 19
327.05884 6.0 6
329.0567 6.0 6
343.82828 7.0 7
349.93054 8.0 8
353.05029 7.0 7
353.06192 7.0 7
357.06418 8.0 8
391.6796 6.0 6
403.10312 7.0 7
430.08932 842.0 841
430.13217 6.0 6
430.50589 5.0 5
431.0961 302.0 302
432.07056 14.0 14
432.09628 69.0 69
433.10703 13.0 13
446.45395 6.0 6
447.09247 733.0 732
447.13797 12.0 12
448.09631 191.0 191
449.10104 47.0 47
450.08179 6.0 6
483.78131 6.0 6
593.12988 13.0 13
593.1546 36.0 36
//