MassBank MassBank Search Contents Download

MassBank Record: PR303882

Saikosaponin b2; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR303882
RECORD_TITLE: Saikosaponin b2; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
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$NAME: Saikosaponin b2
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C42H68O13
CH$EXACT_MASS: 780.993
CH$SMILES: C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=CC3=C5CC(C)(C)CC[C@]5(CO)[C@H](O)C[C@@]43C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
CH$IUPAC: InChI=1S/C42H68O13/c1-21-29(47)34(55-35-32(50)31(49)30(48)24(18-43)53-35)33(51)36(52-21)54-28-11-12-38(4)25(39(28,5)19-44)10-13-40(6)26(38)9-8-22-23-16-37(2,3)14-15-42(23,20-45)27(46)17-41(22,40)7/h8-9,21,24-36,43-51H,10-20H2,1-7H3/t21-,24-,25-,26-,27-,28+,29+,30-,31+,32-,33-,34+,35+,36+,38+,39+,40-,41-,42-/m1/s1
CH$LINK: INCHIKEY WRYJYFCCMSVEPQ-ORAXXRKOSA-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 POSITIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 7.1008
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 781.4732687

PK$SPLASH: splash10-0a4i-0231900000-07907d72052ebdf9e088
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  75.0482 37.0 37
  85.02876 105.0 105
  127.03168 39.0 39
  127.03879 62.0 62
  145.04968 150.0 150
  145.05664 53.0 53
  146.94249 33.0 33
  149.12738 56.0 56
  149.13446 49.0 49
  159.12566 41.0 41
  163.03899 39.0 39
  163.06799 68.0 68
  164.12123 47.0 47
  173.1364 37.0 37
  175.14352 53.0 53
  183.06215 41.0 41
  183.12059 41.0 41
  189.15607 33.0 33
  195.17458 35.0 35
  199.05679 113.0 113
  205.14531 47.0 47
  205.16209 35.0 35
  207.1813 82.0 82
  215.17723 80.0 80
  217.15961 82.0 82
  219.17931 53.0 53
  226.15762 39.0 39
  227.17279 45.0 45
  229.18805 33.0 33
  230.17725 33.0 33
  241.15494 41.0 41
  241.20497 70.0 70
  243.21255 76.0 76
  245.19962 41.0 41
  250.17741 49.0 49
  253.18867 70.0 70
  255.2061 47.0 47
  256.09323 41.0 41
  257.18082 125.0 125
  258.20374 43.0 43
  262.18066 39.0 39
  273.09357 41.0 41
  275.19745 39.0 39
  277.1987 62.0 62
  289.18445 35.0 35
  301.19971 37.0 37
  305.22321 43.0 43
  308.54547 37.0 37
  326.26553 33.0 33
  349.28006 74.0 74
  389.32291 33.0 33
  390.32568 35.0 35
  393.24509 53.0 53
  393.31393 33.0 33
  395.30887 39.0 39
  397.3121 53.0 53
  401.32397 76.0 76
  405.3147 58.0 58
  407.32578 128.0 128
  408.29086 33.0 33
  408.33423 204.0 204
  409.32919 33.0 33
  409.34259 35.0 35
  419.31412 35.0 35
  419.33347 150.0 150
  419.35095 39.0 39
  420.32281 93.0 93
  421.36459 54.0 54
  424.61288 47.0 47
  425.33484 41.0 41
  425.35242 97.0 97
  427.37143 47.0 47
  435.34558 56.0 56
  437.31985 136.0 136
  437.33636 574.0 573
  437.55896 33.0 33
  438.30377 33.0 33
  438.32843 35.0 35
  438.34308 103.0 103
  439.35333 76.0 76
  447.26505 56.0 56
  455.30621 76.0 76
  455.35165 1000.0 999
  456.33472 109.0 109
  456.35428 152.0 152
  456.37097 68.0 68
  457.33887 37.0 37
  457.3652 39.0 39
  505.29694 47.0 47
//

Imprint Feedback
system version 2.1.8
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
Responsible: Dr. Tobias Schulze