MassBank Record: MSBNK-RIKEN-PR308510
ACCESSION: MSBNK-RIKEN-PR308510
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-3900000100-14fbbf20ba953a2f6997
PK$NUM_PEAK: 162
PK$PEAK: m/z int. rel.int.
54.78896 5.0 5
59.01216 52.0 52
59.01734 11.0 11
67.02186 5.0 5
69.03001 6.0 6
71.01225 111.0 111
71.05155 12.0 12
71.08963 8.0 8
72.99337 6.0 6
73.02822 41.0 41
85.02974 62.0 62
85.03642 8.0 8
87.56727 9.0 9
89.02317 515.0 514
90.01849 6.0 6
90.02781 16.0 16
91.02686 15.0 15
93.8522 19.0 19
97.02786 24.0 24
98.03312 16.0 16
99.00822 16.0 16
101.02293 470.0 470
101.66512 7.0 7
102.02729 23.0 23
102.98107 10.0 10
103.02352 12.0 12
110.94591 5.0 5
110.96118 7.0 7
113.02331 176.0 176
114.02533 9.0 9
115.03709 7.0 7
117.01173 5.0 5
119.03374 231.0 231
119.8539 15.0 15
120.04127 7.0 7
125.02309 100.0 100
126.02426 5.0 5
127.02895 9.0 9
127.04041 9.0 9
129.01959 13.0 13
131.03453 286.0 286
132.03601 38.0 38
133.03278 10.0 10
135.0257 6.0 6
143.02341 9.0 9
143.03445 53.0 53
143.04918 7.0 7
144.03712 8.0 8
145.04364 11.0 11
146.19394 5.0 5
149.04472 1000.0 999
150.04341 42.0 42
150.05615 20.0 20
151.05864 5.0 5
159.02548 50.0 50
161.0441 194.0 194
161.05971 14.0 14
162.05069 14.0 14
163.05467 5.0 5
167.49571 7.0 7
175.173 7.0 7
179.05125 37.0 37
180.06189 12.0 12
189.8418 5.0 5
191.05339 226.0 226
191.06323 68.0 68
192.06351 21.0 21
221.05785 40.0 40
221.06717 96.0 96
222.06059 9.0 9
222.07651 5.0 5
233.06435 15.0 15
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251.08627 5.0 5
262.56332 11.0 11
291.06851 7.0 7
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294.08713 7.0 7
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313.26349 6.0 6
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426.73636 10.0 10
454.82635 7.0 7
459.3804 33.0 33
459.40356 15.0 15
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513.40491 8.0 8
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603.42303 20.0 20
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621.45642 59.0 59
622.42737 40.0 40
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626.90741 15.0 15
681.11261 8.0 8
712.29047 5.0 5
765.40405 8.0 8
765.45502 25.0 25
765.4834 47.0 47
766.48059 11.0 11
766.50323 8.0 8
766.96912 10.0 10
773.03339 5.0 5
783.47443 119.0 119
783.50342 102.0 102
784.49634 72.0 72
784.91315 5.0 5
785.46899 9.0 9
785.51996 12.0 12
789.02637 8.0 8
824.492 5.0 5
872.36151 6.0 6
884.33582 7.0 7
891.8855 6.0 6
915.54541 20.0 20
916.48956 5.0 5
916.55713 7.0 7
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918.00494 9.0 9
920.51514 8.0 8
924.62665 6.0 6
929.5304 7.0 7
945.51294 55.0 55
945.55072 58.0 58
945.57788 15.0 15
946.47925 6.0 6
946.52075 83.0 83
946.56329 21.0 21
947.53998 7.0 7
947.56622 14.0 14
948.59027 15.0 15
951.70905 5.0 5
965.71631 10.0 10
1016.03101 7.0 7
1018.8822 7.0 7
1035.01086 6.0 6
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1075.56616 8.0 8
1077.57239 135.0 135
1077.59924 98.0 98
1077.66626 17.0 17
//