ACCESSION: MSBNK-RIKEN-PR310731
RECORD_TITLE: Solasodine base + 2H, 1Acetyl, O-Hex, 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$NAME: Solasodine base + 2H, 1Acetyl, O-Hex, O-Hex-Hex-Hex-Pen
CH$COMPOUND_CLASS: Steroidal saponins
CH$FORMULA: C₅₈H₉₅NO₂₉
CH$EXACT_MASS: 1270.376
CH$SMILES: CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(OC4OCC(O)C(O)C4O)C(O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11NCC(COC2OC(CO)C(O)C(O)C2O)CC1OC(C)=O
CH$IUPAC: InChI=1S/C58H95NO29/c1-21-36-30(88-58(21)35(79-22(2)64)11-23(14-59-58)19-77-51-44(73)40(69)38(67)31(15-60)81-51)13-28-26-6-5-24-12-25(7-9-56(24,3)27(26)8-10-57(28,36)4)80-53-46(75)42(71)48(33(17-62)83-53)86-55-50(87-54-45(74)41(70)39(68)32(16-61)82-54)47(76)49(34(18-63)84-55)85-52-43(72)37(66)29(65)20-78-52/h21,23-55,59-63,65-76H,5-20H2,1-4H3
CH$LINK: INCHIKEY JNSUDLCASPZEHI-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 3.59
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 1270.609

PK$SPLASH: splash10-00dl-3091502000-0e296917a024278319cd
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  217.06281 16.0 40
  295.09958 31.0 78
  295.11481 47.0 118
  296.12057 23.0 58
  297.11392 17.0 43
  325.10162 19.0 48
  325.11887 18.0 45
  326.09866 31.0 78
  327.12302 17.0 43
  382.29218 20.0 50
  443.3103 99.0 248
  443.32687 123.0 308
  444.33426 17.0 43
  445.32797 38.0 95
  457.14185 17.0 43
  458.14621 20.0 50
  487.15292 27.0 68
  487.17401 59.0 148
  527.33716 22.0 55
  605.32074 16.0 40
  605.35065 40.0 100
  605.37097 16.0 40
  606.36902 65.0 163
  607.34369 20.0 50
  738.40436 17.0 43
  753.8429 19.0 48
  768.39874 18.0 45
  1001.4726 16.0 40
  1002.45923 27.0 68
  1028.90271 17.0 43
  1030.5708 25.0 63
  1061.54688 18.0 45
  1062.53931 16.0 40
  1090.54736 67.0 168
  1092.53833 29.0 73
  1093.91797 20.0 50
  1097.09521 17.0 43
  1270.58728 132.0 330
  1270.63452 399.0 999
//