ACCESSION: MSBNK-RIKEN-PR310730
RECORD_TITLE: Solasodine base + 2H, 1Acetyl, O-Hex, O-Hex-Hex-Hex-C5H7O4(DDMP-C+O); 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$NAME: Solasodine base + 2H, 1Acetyl, O-Hex, O-Hex-Hex-Hex-C5H7O4(DDMP-C+O)
CH$COMPOUND_CLASS: Steroidal saponins
CH$FORMULA: C₅₈H₉₃NO₂₉
CH$EXACT_MASS: 1268.36
CH$SMILES: CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(OC4OC=C(O)C(O)C4O)C(O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11NCC(COC2OC(CO)C(O)C(O)C2O)CC1OC(C)=O
CH$IUPAC: InChI=1S/C58H93NO29/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/h20-21,23-28,30-55,59-63,65-76H,5-19H2,1-4H3
CH$LINK: INCHIKEY GECBEMRGTFVRIT-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 3.88
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 1268.5895

PK$SPLASH: splash10-014i-0090000000-e5dceb1257c7a6d567be
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  163.07439 23.0 19
  443.3125 24.0 19
  443.32541 16.0 13
  486.67279 16.0 13
  487.45419 22.0 18
  503.84103 17.0 14
  546.34454 16.0 13
  573.80164 16.0 13
  649.31445 20.0 16
  652.42072 31.0 25
  717.19098 30.0 24
  731.00317 18.0 15
  893.66663 20.0 16
  1046.5697 19.0 15
  1088.53088 17.0 14
  1103.03906 18.0 15
  1138.27222 16.0 13
  1208.54138 66.0 53
  1208.61243 20.0 16
  1209.43396 20.0 16
  1209.55627 33.0 27
  1209.61902 23.0 19
  1209.66467 27.0 22
  1210.54932 41.0 33
  1210.62317 16.0 13
  1211.58911 68.0 55
  1267.59949 39.0 31
  1268.42969 16.0 13
  1268.58142 1240.0 999
  1268.63342 273.0 220
//