ACCESSION: MSBNK-RIKEN-PR310718
RECORD_TITLE: Solasodine base + 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$NAME: Solasodine base + O-Hex-Hex-Hex-Pen
CH$COMPOUND_CLASS: Steroidal saponins
CH$FORMULA: C₅₀H₈₁NO₂₁
CH$EXACT_MASS: 1032.184
CH$SMILES: OCC%10OC(OC2C(OC(CO)C(O)C2(OC1OCC(O)C(O)C1(O)))OC9C(O)C(O)C(OC8CC7=CCC6C(CCC5(C)(C6(CC4OC3(NCC(C)CC3)C(C)C45)))C7(C)CC8)OC9(CO))C(O)C(O)C%10(O)
CH$IUPAC: InChI=1S/C50H81NO21/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/h5,20-21,23-47,51-63H,6-19H2,1-4H3
CH$LINK: INCHIKEY BYMOGFTUZUEFHY-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 4.72
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 1032.5383

PK$SPLASH: splash10-001i-9000000000-43a0f206e61e99d88024
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  97.02903 52.0 7
  125.09557 17.0 2
  145.05536 17.0 2
  163.0619 34.0 5
  163.10922 28.0 4
  171.62183 28.0 4
  223.06201 25.0 3
  255.21284 26.0 4
  324.31879 24.0 3
  325.05618 17.0 2
  395.28683 18.0 3
  395.32184 17.0 2
  396.31717 57.0 8
  397.32224 22.0 3
  397.33859 21.0 3
  397.58774 19.0 3
  398.33328 31.0 4
  413.2977 22.0 3
  414.31827 47.0 7
  414.34 112.0 16
  415.31552 68.0 9
  415.34918 36.0 5
  416.3248 18.0 3
  531.62085 19.0 3
  559.34393 17.0 2
  576.37781 132.0 18
  576.40576 77.0 11
  578.38275 21.0 3
  615.70959 21.0 3
  636.52832 20.0 3
  645.30975 17.0 2
  661.54126 24.0 3
  746.02936 20.0 3
  789.84943 20.0 3
  814.37213 32.0 4
  871.44452 16.0 2
  901.51758 16.0 2
  1006.2168 16.0 2
  1014.47736 44.0 6
  1019.11029 16.0 2
  1025.82397 16.0 2
  1029.94458 16.0 2
  1031.19653 34.0 5
  1031.69189 16.0 2
  1031.90222 17.0 2
  1032.24414 16.0 2
  1032.37378 27.0 4
  1032.41992 84.0 12
  1032.53284 7156.0 999
  1032.64099 32.0 4
//