ACCESSION: MSBNK-RIKEN-PR310728
RECORD_TITLE: Solasodine base + 2H, 2O, 1Acetyl, 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$NAME: Solasodine base + 2H, 2O, 1Acetyl, O-Hex-Hex-Hex-Pen
CH$COMPOUND_CLASS: Steroidal saponins
CH$FORMULA: C₅₂H₈₅NO₂₄
CH$EXACT_MASS: 1108.235
CH$SMILES: O=C(OC1C(C)CNC2C(C)C9C(OC12(O))CC8C%10CCC7CC(OC6OC(CO)C(OC5OC(CO)C(O)C(OC3OCC(O)C(O)C3(O))C5(OC4OC(CO)C(O)C(O)C4(O)))C(O)C6(O))CCC7(C)C%10(CCC89(C)))C
CH$IUPAC: InChI=1S/C52H85NO24/c1-19-14-53-44-20(2)32-28(77-52(44,67)45(19)69-21(3)57)13-26-24-7-6-22-12-23(8-10-50(22,4)25(24)9-11-51(26,32)5)70-47-40(66)37(63)41(31(17-56)73-47)74-49-43(76-48-39(65)36(62)34(60)29(15-54)71-48)42(35(61)30(16-55)72-49)75-46-38(64)33(59)27(58)18-68-46/h19-20,22-49,53-56,58-67H,6-18H2,1-5H3
CH$LINK: INCHIKEY PLWATUDVSHFEQM-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 4.29
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 1108.5503

PK$SPLASH: splash10-0a4i-1900000000-46b725e3534aa418e3c7
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  273.2128 16.0 11
  325.11536 23.0 17
  325.13086 16.0 11
  435.27869 16.0 11
  490.35266 25.0 18
  530.66522 28.0 20
  639.3302 20.0 14
  1029.63672 17.0 12
  1046.71094 20.0 14
  1048.52075 92.0 66
  1048.55139 94.0 67
  1049.55212 31.0 22
  1050.49817 16.0 11
  1050.52454 17.0 12
  1052.24292 17.0 12
  1052.52869 17.0 12
  1108.46411 38.0 27
  1108.5448 1392.0 999
  1108.58813 189.0 136
//