MassBank Record: MSBNK-RIKEN-PR308526
ACCESSION: MSBNK-RIKEN-PR308526
RECORD_TITLE: Ginsenoside Rb3; 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$NAME: Ginsenoside Rb3
CH$COMPOUND_CLASS: Triterpenoids
CH$FORMULA: C53H90O22
CH$EXACT_MASS: 1079.281
CH$SMILES: CCC(C)=CCCC(C)(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C2CCC2C(C)(C)C(CCC12C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C53H90O22/c1-8-23(2)10-9-15-53(7,75-48-44(67)40(63)38(61)31(72-48)22-69-46-42(65)35(58)28(57)21-68-46)25-13-16-52(6)24-11-12-32-50(3,4)33(14-17-51(32,5)26(24)18-27(56)34(25)52)73-49-45(41(64)37(60)30(20-55)71-49)74-47-43(66)39(62)36(59)29(19-54)70-47/h10,24-49,54-67H,8-9,11-22H2,1-7H3
CH$LINK: INCHIKEY
SNPYJWZTTUVUIS-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.186333
AC$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$FOCUSED_ION: PRECURSOR_M/Z 1077.58509854783
PK$SPLASH: splash10-000b-3900000100-4b8a68f563885e7ad082
PK$NUM_PEAK: 150
PK$PEAK: m/z int. rel.int.
59.01256 25.0 25
71.01316 206.0 206
73.02296 6.0 6
73.02906 20.0 20
81.03667 9.0 9
83.00861 6.0 6
83.01605 6.0 6
85.02755 37.0 37
86.79456 9.0 9
87.05032 6.0 6
88.21047 7.0 7
89.02336 580.0 579
90.02602 42.0 42
91.0261 32.0 32
93.09306 7.0 7
97.02811 33.0 33
99.00848 12.0 12
100.00591 21.0 21
101.0234 467.0 467
102.02119 8.0 8
102.03078 12.0 12
103.90671 6.0 6
107.01325 13.0 13
107.03053 7.0 7
108.02252 6.0 6
110.60105 6.0 6
113.02375 163.0 163
114.02708 13.0 13
114.03284 7.0 7
115.03587 7.0 7
119.03162 124.0 124
119.16144 8.0 8
122.35761 8.0 8
125.02436 54.0 54
131.03384 310.0 310
131.05396 6.0 6
131.8726 12.0 12
132.03783 13.0 13
133.03604 6.0 6
133.05191 10.0 10
143.03183 85.0 85
143.58525 6.0 6
148.976 6.0 6
149.02487 7.0 7
149.04431 1000.0 999
149.15099 6.0 6
149.9252 6.0 6
150.0461 75.0 75
150.79161 6.0 6
151.04842 20.0 20
153.05119 7.0 7
154.72299 7.0 7
158.23328 7.0 7
159.02791 63.0 63
161.04398 299.0 299
162.05153 9.0 9
163.04155 9.0 9
163.63058 6.0 6
171.67407 7.0 7
179.05167 50.0 50
180.05008 9.0 9
191.05519 298.0 298
192.05875 47.0 47
193.06389 8.0 8
199.06114 6.0 6
221.05862 76.0 76
221.07011 30.0 30
221.0887 6.0 6
233.05457 16.0 16
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293.1604 11.0 11
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765.55609 6.0 6
766.46991 23.0 23
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783.4325 6.0 6
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783.51538 34.0 34
784.47577 9.0 9
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784.59534 6.0 6
785.47473 15.0 15
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800.263 6.0 6
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915.51746 17.0 17
915.55383 27.0 27
915.60852 6.0 6
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922.29602 6.0 6
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945.51392 18.0 18
945.55286 101.0 101
946.55872 42.0 42
947.52802 14.0 14
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947.61761 6.0 6
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1077.55664 127.0 127
1077.59351 212.0 212
1077.62988 38.0 38
1077.70911 6.0 6
//