ACCESSION: MSBNK-RIKEN-PR307858
RECORD_TITLE: Ginsenoside Rb2; 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$NAME: Ginsenoside Rb2
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₅₃H₉₀O₂₂
CH$EXACT_MASS: 1079.281
CH$SMILES: CC(C)=CCCC(C)(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C
CH$IUPAC: InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3
CH$LINK: INCHIKEY NODILNFGTFIURN-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 6.159667
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$SPLASH: splash10-0002-3900000100-72827b2fe62eaef99b52
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  71.0134 132.0 132
  73.0269 25.0 25
  83.01495 45.0 45
  85.02639 35.0 35
  89.02297 397.0 397
  90.02905 41.0 41
  99.97064 16.0 16
  101.02375 235.0 235
  112.48029 32.0 32
  113.02344 86.0 86
  113.03152 21.0 21
  119.03534 146.0 146
  120.04132 33.0 33
  125.02077 16.0 16
  125.02716 26.0 26
  126.02531 16.0 16
  131.03296 271.0 271
  132.03311 17.0 17
  133.03368 16.0 16
  143.03081 17.0 17
  143.03694 17.0 17
  149.04443 1000.0 999
  150.04874 47.0 47
  159.02786 55.0 55
  161.0437 101.0 101
  162.04831 16.0 16
  173.04482 16.0 16
  179.05658 16.0 16
  180.0518 22.0 22
  188.54337 25.0 25
  191.05092 143.0 143
  191.05927 164.0 164
  192.05701 27.0 27
  221.07057 32.0 32
  222.06319 21.0 21
  233.07301 16.0 16
  234.06004 22.0 22
  293.06314 16.0 16
  293.0777 17.0 17
  293.09915 59.0 59
  446.33902 16.0 16
  459.3739 18.0 18
  459.39551 80.0 80
  603.43274 18.0 18
  621.43988 106.0 106
  623.38879 18.0 18
  766.48004 44.0 44
  783.47552 116.0 116
  783.505 77.0 77
  784.45612 16.0 16
  784.48621 36.0 36
  784.5116 38.0 38
  785.4892 16.0 16
  884.21747 16.0 16
  915.47198 24.0 24
  928.57056 22.0 22
  945.56171 56.0 56
  945.67096 18.0 18
  946.50287 16.0 16
  946.5614 81.0 81
  1022.66284 17.0 17
  1047.28577 16.0 16
  1077.53625 42.0 42
  1077.58459 69.0 69
  1077.61707 36.0 36
  1077.66406 16.0 16
//