ACCESSION: MSBNK-RIKEN-PR308995
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 NEGATIVE
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$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 1152.5427

PK$SPLASH: splash10-0a4i-0900000001-eb131d9c407c5dfddf8c
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  143.03214 16.0 33
  275.09091 19.0 39
  282.57126 16.0 33
  305.99814 16.0 33
  523.89307 16.0 33
  529.64252 20.0 41
  611.15503 25.0 52
  650.38666 17.0 35
  691.6427 16.0 33
  746.39722 20.0 41
  794.42157 17.0 35
  944.48547 25.0 52
  945.49744 75.0 155
  946.49249 51.0 105
  953.33289 17.0 35
  974.46759 18.0 37
  974.50409 63.0 130
  975.52478 29.0 60
  1076.76599 31.0 64
  1106.49353 140.0 290
  1106.54272 483.0 999
  1107.4635 20.0 41
  1107.51318 141.0 292
  1107.55688 172.0 356
  1108.4939 16.0 33
  1108.56079 41.0 85
  1108.60291 19.0 39
  1109.54419 34.0 70
  1110.56104 17.0 35
  1113.68347 16.0 33
  1152.52136 118.0 244
  1152.57776 170.0 352
//