ACCESSION: MSBNK-RIKEN-PR308990
RECORD_TITLE: Solasodine base + 2H, O-Hex-Hex-Hex-Pen; 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-3

CH$NAME: Solasodine base + 2H, O-Hex-Hex-Hex-Pen
CH$COMPOUND_CLASS: Steroidal saponins
CH$FORMULA: C₅₀H₈₃NO₂₁
CH$EXACT_MASS: 1034.2
CH$SMILES: OCC%10OC(OC2C(OC(CO)C(O)C2(OC1OCC(O)C(O)C1(O)))OC9C(O)C(O)C(OC8CCC7(C)(C(CCC6C7(CCC5(C)(C6(CC4OC3(NCC(C)CC3)C(C)C45))))C8))OC9(CO))C(O)C(O)C%10(O)
CH$IUPAC: InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3
CH$LINK: INCHIKEY REJLGAUYTKNVJM-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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 4.78
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 1078.5391

PK$SPLASH: splash10-003r-9000000000-f50f18b64a212882c0ec
PK$NUM_PEAK: 135
PK$PEAK: m/z int. rel.int.
  87.0072 48.0 4
  89.02551 17.0 1
  93.82768 29.0 3
  101.02445 16.0 1
  118.91174 16.0 1
  119.03694 29.0 3
  125.02734 20.0 2
  131.03378 22.0 2
  132.37845 20.0 2
  143.03009 19.0 2
  143.03712 28.0 2
  149.04625 20.0 2
  161.04604 22.0 2
  175.07359 20.0 2
  179.05714 16.0 1
  188.59656 20.0 2
  225.07957 26.0 2
  255.49086 18.0 2
  275.07782 34.0 3
  298.53061 33.0 3
  305.10352 16.0 1
  355.23358 17.0 1
  360.14566 32.0 3
  381.7876 16.0 1
  418.36661 25.0 2
  420.7363 17.0 1
  432.76132 21.0 2
  433.95633 22.0 2
  436.77713 22.0 2
  437.78827 17.0 1
  445.26859 20.0 2
  455.10861 17.0 1
  477.98126 17.0 1
  493.52988 38.0 3
  517.42725 25.0 2
  519.25836 20.0 2
  520.64069 19.0 2
  524.03949 19.0 2
  542.35315 19.0 2
  576.3905 468.0 41
  577.39557 171.0 15
  578.16003 22.0 2
  578.3891 89.0 8
  578.42804 37.0 3
  580.67957 16.0 1
  581.94708 33.0 3
  585.9035 18.0 2
  586.38934 27.0 2
  589.34479 19.0 2
  597.21295 16.0 1
  611.16357 18.0 2
  615.9903 16.0 1
  639.29797 18.0 2
  644.70624 17.0 1
  647.93494 16.0 1
  654.40088 19.0 2
  655.91425 33.0 3
  662.08966 16.0 1
  671.45172 16.0 1
  672.3526 20.0 2
  672.40723 210.0 18
  672.43073 51.0 4
  673.27893 16.0 1
  673.40027 41.0 4
  673.42224 78.0 7
  674.83185 16.0 1
  684.37445 17.0 1
  684.40814 18.0 2
  684.42804 19.0 2
  685.40906 16.0 1
  686.44019 23.0 2
  688.79181 17.0 1
  718.38495 21.0 2
  721.19458 16.0 1
  734.56848 24.0 2
  734.92932 26.0 2
  738.43658 215.0 19
  738.47113 74.0 6
  739.40656 16.0 1
  739.44183 92.0 8
  739.46857 38.0 3
  739.78528 16.0 1
  740.42419 74.0 6
  740.47083 26.0 2
  741.44659 16.0 1
  743.63464 16.0 1
  752.39081 25.0 2
  802.72046 22.0 2
  863.60095 21.0 2
  870.48456 993.0 87
  871.4339 17.0 1
  871.48035 236.0 21
  871.50549 144.0 13
  871.54578 20.0 2
  872.48346 83.0 7
  872.51355 57.0 5
  873.45782 24.0 2
  877.39734 24.0 2
  880.16302 16.0 1
  883.48022 18.0 2
  900.39972 17.0 1
  900.49762 642.0 56
  901.44519 22.0 2
  901.505 325.0 28
  902.48926 53.0 5
  902.52881 49.0 4
  903.49457 16.0 1
  903.51904 17.0 1
  904.52252 17.0 1
  908.52515 16.0 1
  967.40753 20.0 2
  972.28186 26.0 2
  999.50873 28.0 2
  1031.49219 16.0 1
  1031.60461 20.0 2
  1032.39453 20.0 2
  1032.53809 9958.0 869
  1032.62878 113.0 10
  1032.94019 16.0 1
  1033.43445 20.0 2
  1033.45728 44.0 4
  1033.53967 5399.0 471
  1034.54272 1651.0 144
  1034.63928 16.0 1
  1035.02136 18.0 2
  1035.49011 44.0 4
  1035.53149 189.0 16
  1035.58081 59.0 5
  1036.52686 45.0 4
  1036.57043 17.0 1
  1036.61694 16.0 1
  1037.56042 21.0 2
  1078.54224 11446.0 999
  1078.61743 84.0 7
  1078.66382 33.0 3
//