ACCESSION: MSBNK-RIKEN-PR310401
RECORD_TITLE: Saikosaponin D; 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: Annotation level-1

CH$NAME: Saikosaponin D
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₄₂H₆₈O₁₃
CH$EXACT_MASS: 780.993
CH$SMILES: CC1OC(OC2CCC3(C)C(CCC4(C)C3C=CC35OCC6(CCC(C)(C)CC36)C(O)CC45C)C2(C)CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O
CH$IUPAC: InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3
CH$LINK: INCHIKEY KYWSCMDFVARMPN-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 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 8.25
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 781.47327

PK$SPLASH: splash10-0a4i-0120900200-d0da4150b292786394e9
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  75.04369 16.0 28
  86.00952 20.0 34
  109.10532 17.0 29
  119.08338 17.0 29
  135.11137 19.0 33
  145.05725 16.0 28
  163.06831 16.0 28
  173.12979 18.0 31
  175.06007 25.0 43
  175.14888 95.0 163
  178.16675 17.0 29
  187.14601 20.0 34
  196.59302 16.0 28
  199.07434 16.0 28
  201.16435 16.0 28
  205.15578 36.0 62
  207.16684 19.0 33
  215.18022 72.0 124
  218.16895 17.0 29
  219.07291 18.0 31
  219.17618 23.0 40
  241.19374 20.0 34
  251.1871 20.0 34
  253.20485 20.0 34
  254.1911 34.0 58
  259.19907 17.0 29
  259.21994 29.0 50
  261.18613 17.0 29
  273.10825 21.0 36
  281.23105 17.0 29
  283.20081 35.0 60
  285.22253 16.0 28
  297.22766 16.0 28
  309.11725 23.0 40
  309.2178 17.0 29
  321.24701 16.0 28
  351.22446 22.0 38
  379.30408 27.0 46
  397.29922 22.0 38
  398.30426 21.0 36
  407.24387 16.0 28
  407.32678 20.0 34
  407.34113 52.0 89
  412.31506 21.0 36
  417.90222 30.0 52
  419.31613 16.0 28
  419.34085 17.0 29
  421.11649 18.0 31
  425.32541 25.0 43
  425.34628 37.0 64
  426.34256 31.0 53
  426.37689 16.0 28
  437.33301 68.0 117
  437.35101 18.0 31
  438.34149 16.0 28
  438.36737 17.0 29
  455.30563 16.0 28
  455.35327 581.0 999
  455.39328 16.0 28
  456.0459 26.0 45
  456.19257 19.0 33
  456.35135 151.0 260
  456.37198 34.0 58
  457.34305 16.0 28
  473.3642 115.0 198
  473.38733 38.0 65
  474.32465 20.0 34
  490.27713 20.0 34
  491.76917 17.0 29
  584.04681 24.0 41
  601.38898 16.0 28
  601.41779 35.0 60
  602.48328 16.0 28
  617.41724 19.0 33
  619.40192 23.0 40
  620.3493 20.0 34
  635.41577 18.0 31
  745.41125 20.0 34
  746.448 17.0 29
  763.47137 51.0 88
  764.48767 39.0 67
  766.48999 17.0 29
  781.47827 257.0 442
  781.64557 17.0 29
//