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MassBank Record: MSBNK-RIKEN-PR310715

Solasodine base + 2H, 1O, O-Hex-Hex-Hex; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR310715
RECORD_TITLE: Solasodine base + 2H, 1O, O-Hex-Hex-Hex; 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$NAME: Solasodine base + 2H, 1O, O-Hex-Hex-Hex
CH$COMPOUND_CLASS: Steroidal saponins
CH$FORMULA: C45H75NO18
CH$EXACT_MASS: 918.084
CH$SMILES: CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11NCC(C)CC1O
CH$IUPAC: InChI=1S/C45H75NO18/c1-18-11-29(50)45(46-14-18)19(2)30-25(64-45)13-24-22-6-5-20-12-21(7-9-43(20,3)23(22)8-10-44(24,30)4)58-40-37(57)35(55)38(28(17-49)61-40)62-42-39(34(54)32(52)27(16-48)60-42)63-41-36(56)33(53)31(51)26(15-47)59-41/h18-42,46-57H,5-17H2,1-4H3
CH$LINK: INCHIKEY BEHAFIHZKYCTOR-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 4.24
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 918.5035

PK$SPLASH: splash10-014i-0000000009-88e51f8dc0d73e15865b
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  107.17261 40.0 3
  126.12563 38.0 3
  140.10425 87.0 7
  140.11208 21.0 2
  146.04808 16.0 1
  162.12248 50.0 4
  163.06158 61.0 5
  164.06128 17.0 1
  166.12906 20.0 2
  273.22922 34.0 3
  277.63138 22.0 2
  356.60971 18.0 2
  379.27362 36.0 3
  396.31 40.0 3
  396.33276 20.0 2
  414.33759 36.0 3
  415.34949 18.0 2
  416.33765 17.0 1
  423.89981 19.0 2
  432.30023 22.0 2
  432.33008 16.0 1
  432.35086 32.0 3
  433.35492 18.0 2
  438.69287 35.0 3
  469.54541 17.0 1
  474.34665 16.0 1
  499.38324 18.0 2
  519.32245 23.0 2
  521.62671 24.0 2
  542.47235 50.0 4
  548.61456 16.0 1
  571.56342 20.0 2
  576.39294 27.0 2
  586.86627 33.0 3
  593.51196 17.0 1
  606.4339 24.0 2
  647.05048 38.0 3
  730.45038 18.0 2
  747.32141 23.0 2
  756.43262 20.0 2
  794.30298 33.0 3
  859.65894 16.0 1
  865.31842 23.0 2
  870.48596 20.0 2
  878.54895 18.0 2
  883.47339 16.0 1
  883.52185 16.0 1
  884.44702 37.0 3
  897.4754 17.0 1
  900.43091 37.0 3
  900.4754 173.0 15
  900.5152 117.0 10
  900.54956 16.0 1
  901.43292 70.0 6
  901.49493 82.0 7
  901.53351 56.0 5
  902.48969 45.0 4
  907.89508 28.0 2
  918.24805 16.0 1
  918.38007 21.0 2
  918.50494 11684.0 999
//

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