ACCESSION: MSBNK-RIKEN-PR310722
RECORD_TITLE: Solasodine base + 2H, O-Hex-Hex-Hex-(C5H10O5); 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$NAME: Solasodine base + 2H, O-Hex-Hex-Hex-(C5H10O5)
CH$COMPOUND_CLASS: Steroidal saponins
CH$FORMULA: C₅₀H₈₅NO₂₂
CH$EXACT_MASS: 1052.215
CH$SMILES: CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OC(O)C(O)C(O)C4O)C3OCC(O)C(O)C(O)C(O)CO)C(O)C2O)OC11CCC(C)CN1
CH$IUPAC: InChI=1S/C50H85NO22/c1-20-7-12-50(51-15-20)21(2)32-29(73-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)67-45-40(64)37(61)41(31(18-54)69-45)70-47-43(66-19-28(56)34(58)33(57)27(55)16-52)42(35(59)30(17-53)68-47)71-46-39(63)36(60)38(62)44(65)72-46/h20-47,51-65H,5-19H2,1-4H3
CH$LINK: INCHIKEY VTANYFPAYZXUQR-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 4.32
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 1052.5685

PK$SPLASH: splash10-0f8i-9000010000-a3e988775ceefd36b1ce
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  162.12924 17.0 66
  267.95432 16.0 62
  295.10248 19.0 74
  368.0799 17.0 66
  415.33481 17.0 66
  416.35474 40.0 155
  544.75653 16.0 62
  546.38153 16.0 62
  560.26678 18.0 70
  577.40759 18.0 70
  578.39392 41.0 159
  579.40167 25.0 97
  579.42175 17.0 66
  615.21692 24.0 93
  732.09332 16.0 62
  741.39142 16.0 62
  777.84027 17.0 66
  872.50018 18.0 70
  901.29614 49.0 190
  1033.67725 16.0 62
  1034.48669 19.0 74
  1034.56018 258.0 999
  1035.52148 66.0 256
  1035.55212 129.0 500
  1035.6134 16.0 62
  1036.52966 38.0 147
  1036.57458 16.0 62
  1036.60742 24.0 93
  1043.03137 20.0 77
  1043.52197 18.0 70
  1043.55066 22.0 85
  1051.5658 26.0 101
  1052.09363 40.0 155
  1052.52478 57.0 221
  1052.58118 104.0 403
//