MassBank Record: MSBNK-RIKEN-PR305331
ACCESSION: MSBNK-RIKEN-PR305331
RECORD_TITLE: Ginsenoside Re; 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$NAME: Ginsenoside Re
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C48H82O18
CH$EXACT_MASS: 947.166
CH$SMILES: CC1OC(OC2C(O)C(O)C(CO)OC2OC2CC3(C)C(CC(O)C4C(CCC34C)C(C)(CCC=C(C)C)OC3OC(CO)C(O)C(O)C3O)C3(C)CCC(O)C(C)(C)C23)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C48H82O18/c1-21(2)11-10-14-48(9,66-42-38(60)35(57)32(54)26(19-49)63-42)23-12-16-46(7)30(23)24(51)17-28-45(6)15-13-29(52)44(4,5)40(45)25(18-47(28,46)8)62-43-39(36(58)33(55)27(20-50)64-43)65-41-37(59)34(56)31(53)22(3)61-41/h11,22-43,49-60H,10,12-20H2,1-9H3
CH$LINK: INCHIKEY
PWAOOJDMFUQOKB-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.79045
AC$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+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 991.54831865183
PK$SPLASH: splash10-0iki-3900101100-6c6d87d4d7f64aa24926
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
59.0135 97.0 97
60.01571 10.0 10
71.01255 181.0 181
71.02008 9.0 9
72.87937 8.0 8
73.02826 95.0 95
83.01012 17.0 17
85.02698 122.0 122
86.02519 12.0 12
87.00517 20.0 20
87.04888 11.0 11
89.02367 559.0 558
95.0164 18.0 18
97.02096 9.0 9
97.02769 29.0 29
99.0076 28.0 28
99.04002 9.0 9
100.00912 8.0 8
101.02248 1000.0 999
101.88588 8.0 8
102.0252 26.0 26
103.03619 94.0 94
103.04207 42.0 42
103.05179 9.0 9
104.04093 17.0 17
113.02358 437.0 437
114.02579 18.0 18
115.03651 12.0 12
115.04504 11.0 11
117.01731 10.0 10
119.03376 430.0 430
120.03421 27.0 27
121.17995 9.0 9
121.78597 11.0 11
122.78774 8.0 8
124.09355 9.0 9
125.02437 26.0 26
126.02925 9.0 9
127.04197 16.0 16
129.02132 9.0 9
131.02792 21.0 21
131.03473 41.0 41
132.03088 9.0 9
134.64798 9.0 9
141.01903 9.0 9
143.03368 177.0 177
144.03662 9.0 9
145.04913 61.0 61
146.04478 9.0 9
149.04218 37.0 37
150.84134 9.0 9
159.02863 90.0 90
160.02785 21.0 21
161.02724 9.0 9
161.0446 636.0 635
162.04591 20.0 20
163.05939 95.0 95
179.05034 42.0 42
179.05727 121.0 121
205.06815 113.0 113
206.06958 8.0 8
297.90933 10.0 10
336.41055 10.0 10
353.95547 8.0 8
388.72803 11.0 11
391.28134 13.0 13
392.29068 8.0 8
393.06265 9.0 9
437.37558 12.0 12
438.04224 9.0 9
457.36243 9.0 9
458.77371 9.0 9
472.12375 10.0 10
475.21411 8.0 8
475.37967 514.0 513
476.38531 155.0 155
477.37302 23.0 23
477.39572 8.0 8
553.32562 8.0 8
554.33362 9.0 9
619.42151 163.0 163
620.44702 33.0 33
621.4007 28.0 28
622.41736 10.0 10
637.43201 385.0 385
638.40308 26.0 26
638.43707 88.0 88
639.46887 8.0 8
639.96295 10.0 10
646.51117 9.0 9
679.44537 9.0 9
765.4549 9.0 9
765.48169 39.0 39
765.51746 18.0 18
766.45203 18.0 18
766.47516 9.0 9
771.23474 9.0 9
781.44598 10.0 10
783.47784 167.0 167
783.52136 25.0 25
784.30768 13.0 13
784.49554 35.0 35
784.99792 10.0 10
785.20184 8.0 8
785.52728 10.0 10
786.50897 9.0 9
799.47479 8.0 8
799.49933 9.0 9
799.93805 8.0 8
800.49951 9.0 9
945.52704 61.0 61
945.56293 71.0 71
946.56018 17.0 17
//