MassBank Record: MSBNK-RIKEN-PR301916
ACCESSION: MSBNK-RIKEN-PR301916
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$SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
CH$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/t9-,15+,17-,18+,20+,21-,23+,25+,26-,27+/m0/s1
CH$LINK: INCHIKEY
ZEJXENDZTYVXDP-CSJHBIPPSA-N
AC$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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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 +3.00 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$CHROMATOGRAPHY: RETENTION_TIME 4.33185
AC$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$FOCUSED_ION: PRECURSOR_M/Z 595.1657467
PK$SPLASH: splash10-000i-0190000000-e5dc6ec2d972ba0a9aaa
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
70.03637 15.0 15
71.05126 19.0 19
71.3368 16.0 16
85.02491 11.0 11
88.63209 7.0 7
93.02673 7.0 7
111.00269 25.0 25
121.02853 41.0 41
127.03418 10.0 10
136.05011 8.0 8
137.01985 44.0 44
153.01874 39.0 39
157.06802 9.0 9
165.01617 20.0 20
178.01396 10.0 10
185.05713 32.0 32
185.50792 10.0 10
185.68169 13.0 13
199.03427 7.0 7
202.07431 7.0 7
203.07655 10.0 10
213.4041 7.0 7
214.06053 10.0 10
217.0596 8.0 8
233.06163 11.0 11
241.06889 11.0 11
244.03679 20.0 20
245.03741 10.0 10
245.09666 9.0 9
258.04599 42.0 42
259.05484 33.0 33
260.06207 9.0 9
286.05164 8.0 8
287.00424 8.0 8
287.0296 50.0 50
287.05426 1000.0 999
287.07877 26.0 26
287.41156 8.0 8
287.9147 10.0 10
288.03912 26.0 26
288.05322 75.0 75
288.06308 133.0 133
288.15433 7.0 7
293.98688 7.0 7
295.50177 8.0 8
299.05286 13.0 13
330.05484 10.0 10
339.09058 7.0 7
352.09354 14.0 14
585.17499 9.0 9
//