ACCESSION: MSBNK-RIKEN-PR307704
RECORD_TITLE: Ginsenoside Ro; 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$NAME: Ginsenoside Ro
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₄₈H₇₆O₁₉
CH$EXACT_MASS: 957.117
CH$SMILES: CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C48H76O19/c1-43(2)14-16-48(42(61)67-40-35(58)31(54)29(52)24(20-50)63-40)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-37(33(56)32(55)36(65-41)38(59)60)66-39-34(57)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-58H,9-20H2,1-7H3,(H,59,60)
CH$LINK: INCHIKEY NFZYDZXHKFHPGA-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 6.188283
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 955.49080374783

PK$SPLASH: splash10-00kf-3400172902-1ce6ca5fdb9240f4955d
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
  59.01279 80.0 80
  71.01192 71.0 71
  73.02962 14.0 14
  75.00813 135.0 135
  84.01555 13.0 13
  85.02657 14.0 14
  85.03102 13.0 13
  89.0243 168.0 168
  95.00795 13.0 13
  99.00702 90.0 90
  99.01263 46.0 46
  100.00822 36.0 36
  101.02471 232.0 232
  111.01201 14.0 14
  113.02487 119.0 119
  119.03399 270.0 270
  129.02037 14.0 14
  131.03709 30.0 30
  139.0 39.0 39
  143.03693 13.0 13
  144.04303 14.0 14
  150.04628 14.0 14
  157.01642 103.0 103
  159.01442 13.0 13
  161.04822 39.0 39
  179.04974 26.0 26
  179.06073 26.0 26
  201.92508 13.0 13
  319.07504 14.0 14
  348.07913 16.0 16
  378.98926 13.0 13
  385.20822 14.0 14
  453.3392 28.0 28
  455.35202 138.0 138
  456.35025 16.0 16
  456.36328 52.0 52
  462.60065 14.0 14
  475.67731 20.0 20
  481.35678 17.0 17
  494.25681 18.0 18
  495.35184 13.0 13
  497.34122 13.0 13
  518.82721 13.0 13
  523.37634 480.0 480
  524.37988 51.0 51
  524.40302 14.0 14
  525.37738 48.0 48
  531.72467 18.0 18
  537.35474 15.0 15
  537.41058 29.0 29
  538.40747 13.0 13
  540.40601 14.0 14
  548.3869 13.0 13
  551.35541 28.0 28
  551.37543 47.0 47
  551.3963 18.0 18
  551.41498 13.0 13
  552.35968 17.0 17
  567.38654 14.0 14
  569.38013 482.0 482
  569.41455 75.0 75
  570.38477 133.0 133
  571.40747 41.0 41
  574.19873 13.0 13
  584.41748 13.0 13
  587.38519 34.0 34
  587.41718 31.0 31
  588.10468 18.0 18
  588.41705 27.0 27
  589.08191 13.0 13
  589.40118 13.0 13
  613.35529 102.0 102
  613.38159 208.0 208
  614.34534 16.0 16
  614.38074 75.0 75
  615.40814 15.0 15
  631.36859 14.0 14
  631.40033 16.0 16
  631.66187 13.0 13
  659.43469 13.0 13
  661.41675 24.0 24
  676.41864 13.0 13
  691.3205 30.0 30
  731.44495 197.0 197
  732.40094 14.0 14
  732.44958 190.0 190
  733.48047 26.0 26
  734.31195 16.0 16
  749.32672 15.0 15
  750.25043 13.0 13
  750.45648 15.0 15
  775.41504 39.0 39
  775.4541 14.0 14
  775.51532 13.0 13
  776.41992 13.0 13
  776.44202 14.0 14
  793.44043 1000.0 999
  794.44855 284.0 284
  795.18146 13.0 13
  795.40924 16.0 16
  795.44464 63.0 63
  795.47791 13.0 13
  862.75464 13.0 13
  884.63208 18.0 18
  891.08112 13.0 13
  909.75616 16.0 16
  955.4967 579.0 578
  955.55975 35.0 35
//