MassBank Record: MSBNK-RIKEN-PR308062
ACCESSION: MSBNK-RIKEN-PR308062
RECORD_TITLE: Eleutheroside E; 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$NAME: Eleutheroside E
CH$COMPOUND_CLASS: Lignan glycosides
CH$FORMULA: C34H46O18
CH$EXACT_MASS: 742.724
CH$SMILES: COC1=CC(=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O)C1OCC2C1COC2C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1
CH$IUPAC: InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3
CH$LINK: INCHIKEY
FFDULTAFAQRACT-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.614533
AC$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$FOCUSED_ION: PRECURSOR_M/Z 741.26113814783
PK$SPLASH: splash10-001i-0900100000-ac1f32b44b20f00ff942
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
95.01778 9.0 9
137.02097 6.0 6
150.02541 5.0 5
152.04671 30.0 30
153.0528 15.0 15
166.02756 204.0 204
167.03331 20.0 20
175.07866 13.0 13
177.02007 8.0 8
181.0509 1000.0 999
182.05266 100.0 100
190.06169 15.0 15
191.05864 7.0 7
205.08757 36.0 36
206.05858 11.0 11
207.07054 10.0 10
209.04935 5.0 5
219.06781 13.0 13
316.0965 7.0 7
357.12262 7.0 7
359.11801 9.0 9
387.10971 97.0 97
388.11316 21.0 21
389.11157 9.0 9
402.13025 85.0 85
402.15149 20.0 20
403.12195 8.0 8
403.14215 29.0 29
404.15298 5.0 5
417.15952 74.0 74
418.15305 14.0 14
418.17627 7.0 7
419.16223 6.0 6
455.8266 7.0 7
//