MassBank Record: MSBNK-RIKEN-PR306114
ACCESSION: MSBNK-RIKEN-PR306114
RECORD_TITLE: Eriodictyol-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$NAME: Eriodictyol-7-O-neohesperidoside
CH$COMPOUND_CLASS: Flavonoid-7-O-glycosides
CH$FORMULA: C27H32O15
CH$EXACT_MASS: 596.538
CH$SMILES: CC1OC(OC2C(O)C(O)C(CO)OC2OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3
CH$LINK: INCHIKEY
OBKKEZLIABHSGY-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.035367
AC$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$FOCUSED_ION: PRECURSOR_M/Z 595.16684384783
PK$SPLASH: splash10-0udi-0920200000-a4b9da4fcb3e8134baa5
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
83.01173 5.0 5
107.00958 6.0 6
109.02927 11.0 11
125.02119 21.0 21
135.04388 268.0 268
136.04254 7.0 7
136.04857 21.0 21
151.00227 1000.0 999
152.00728 52.0 52
153.00317 9.0 9
161.01762 14.0 14
161.03017 7.0 7
164.01103 6.0 6
165.01894 13.0 13
175.00055 45.0 45
176.00743 8.0 8
177.0168 7.0 7
190.02368 5.0 5
193.01152 73.0 73
194.01971 5.0 5
205.01262 47.0 47
211.02946 11.0 11
216.01491 9.0 9
217.01582 13.0 13
235.02278 147.0 147
236.02458 13.0 13
243.79327 6.0 6
268.0332 8.0 8
269.0481 11.0 11
271.03802 7.0 7
277.02844 5.0 5
285.04053 29.0 29
286.05261 15.0 15
287.05219 83.0 83
287.0658 40.0 40
288.05878 15.0 15
295.04175 9.0 9
295.05234 6.0 6
297.05014 5.0 5
298.06027 8.0 8
329.0658 13.0 13
339.07095 62.0 62
340.06726 6.0 6
340.08136 9.0 9
357.08206 30.0 30
381.08395 7.0 7
459.11115 207.0 207
459.12369 84.0 84
460.10983 43.0 43
460.13101 20.0 20
461.10773 6.0 6
595.17151 64.0 64
595.20526 8.0 8
//