MassBank Record: MSBNK-RIKEN-PR306096
ACCESSION: MSBNK-RIKEN-PR306096
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: splash10-0udr-0900000000-9e7eeba495eed85df1e9
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
65.00309 23.0 23
81.03205 11.0 11
81.03497 5.0 5
83.01238 36.0 36
107.01167 197.0 197
108.01432 18.0 18
108.99646 5.0 5
109.02724 37.0 37
117.03747 6.0 6
121.03088 8.0 8
125.02134 25.0 25
125.03017 5.0 5
132.45824 5.0 5
135.0016 7.0 7
135.04335 902.0 901
136.01163 25.0 25
136.01678 11.0 11
136.04721 64.0 64
137.02611 7.0 7
141.0674 6.0 6
150.94914 7.0 7
151.00182 1000.0 999
152.00552 92.0 92
153.00314 16.0 16
153.01291 21.0 21
161.01335 16.0 16
161.02458 18.0 18
164.0106 55.0 55
164.02271 5.0 5
165.00848 13.0 13
165.01823 11.0 11
165.03236 6.0 6
175.0007 23.0 23
178.01859 8.0 8
183.04807 12.0 12
187.03539 7.0 7
188.04346 5.0 5
201.04979 7.0 7
210.02959 5.0 5
225.05251 14.0 14
241.04865 17.0 17
257.03906 8.0 8
284.04172 6.0 6
285.02628 7.0 7
285.03928 8.0 8
285.04984 10.0 10
286.04166 10.0 10
//