ACCESSION: MSBNK-RIKEN-PR310721
RECORD_TITLE: Solasodine base + 2H, 1O, 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$NAME: Solasodine base + 2H, 1O, O-Hex-Hex-Hex-Pen
CH$COMPOUND_CLASS: Steroidal saponins
CH$FORMULA: C₅₀H₈₃NO₂₂
CH$EXACT_MASS: 1050.199
CH$SMILES: OCC%10OC(OC2C(OC(CO)C(O)C2(OC1OCC(O)C(O)C1(O)))OC9C(O)C(O)C(OC8CCC7(C)(C(CCC6C7(CCC4(C)(C6(CC3OC5(O)(CC(C)CNC5(C(C)C34))))))C8))OC9(CO))C(O)C(O)C%10(O)
CH$IUPAC: InChI=1S/C50H83NO22/c1-19-13-50(64)43(51-14-19)20(2)31-27(73-50)12-25-23-6-5-21-11-22(7-9-48(21,3)24(23)8-10-49(25,31)4)66-45-39(63)36(60)40(30(17-54)69-45)70-47-42(72-46-38(62)35(59)33(57)28(15-52)67-46)41(34(58)29(16-53)68-47)71-44-37(61)32(56)26(55)18-65-44/h19-47,51-64H,5-18H2,1-4H3
CH$LINK: INCHIKEY RLEPKHOQRVRAFV-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 4.02
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 1050.552

PK$SPLASH: splash10-0udi-9000000000-fadecd9079af7b1d696c
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  116.04189 17.0 10
  139.11436 20.0 12
  163.05817 22.0 13
  255.22173 18.0 11
  273.21786 34.0 20
  274.2244 19.0 11
  295.09515 17.0 10
  296.09824 17.0 10
  325.10193 29.0 17
  415.31113 52.0 31
  415.3429 16.0 9
  416.33896 27.0 16
  432.33725 20.0 12
  432.36243 16.0 9
  435.27383 24.0 14
  594.4328 16.0 9
  596.3952 21.0 12
  604.7652 16.0 9
  619.8241 16.0 9
  698.86462 19.0 11
  713.21393 17.0 10
  835.66864 23.0 14
  918.48712 17.0 10
  925.41541 18.0 11
  1030.48926 21.0 12
  1032.46033 30.0 18
  1032.53638 294.0 174
  1032.57458 146.0 87
  1033.48645 17.0 10
  1033.51929 48.0 28
  1033.55908 149.0 88
  1034.52441 63.0 37
  1034.55933 16.0 9
  1035.48145 16.0 9
  1035.54675 38.0 23
  1048.51404 85.0 50
  1048.5531 20.0 12
  1049.53455 50.0 30
  1049.96899 20.0 12
  1050.00513 16.0 9
  1050.45374 34.0 20
  1050.55164 1684.0 999
//