ACCESSION: MSBNK-RIKEN-PR308999
RECORD_TITLE: Solasodine base + 2H, 1Acetyl, O-Hex, 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$NAME: Solasodine base + 2H, 1Acetyl, O-Hex, O-Hex-Hex-Hex-Pen
CH$COMPOUND_CLASS: Steroidal saponins
CH$FORMULA: C₅₈H₉₅NO₂₉
CH$EXACT_MASS: 1270.376
CH$SMILES: CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(OC4OCC(O)C(O)C4O)C(O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11NCC(COC2OC(CO)C(O)C(O)C2O)CC1OC(C)=O
CH$IUPAC: InChI=1S/C58H95NO29/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/h21,23-55,59-63,65-76H,5-20H2,1-4H3
CH$LINK: INCHIKEY JNSUDLCASPZEHI-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 3.96
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 1314.5944

PK$SPLASH: splash10-014i-0091000000-e0e94b3409396ac4924c
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  114.03833 25.0 6
  125.02177 22.0 5
  179.06007 19.0 5
  181.04716 16.0 4
  271.68777 16.0 4
  284.09586 35.0 9
  312.09579 20.0 5
  372.36081 43.0 11
  456.12741 16.0 4
  509.4144 17.0 4
  533.59723 16.0 4
  539.04779 28.0 7
  558.2301 43.0 11
  644.65857 18.0 4
  648.78033 17.0 4
  721.12195 18.0 4
  731.33032 17.0 4
  732.06177 16.0 4
  770.43713 46.0 11
  776.90601 24.0 6
  777.04987 31.0 8
  812.44061 44.0 11
  812.45758 16.0 4
  813.47247 23.0 6
  816.97156 16.0 4
  859.97131 17.0 4
  866.46521 23.0 6
  908.4527 53.0 13
  948.04285 16.0 4
  974.4715 37.0 9
  974.50977 38.0 9
  975.5105 28.0 7
  1016.77802 27.0 7
  1105.46472 20.0 5
  1106.49805 36.0 9
  1106.54236 169.0 41
  1106.5918 33.0 8
  1107.51001 18.0 4
  1107.5531 42.0 10
  1108.51099 16.0 4
  1108.55176 17.0 4
  1108.64746 25.0 6
  1111.36279 16.0 4
  1136.44177 16.0 4
  1136.48755 29.0 7
  1136.54077 135.0 33
  1136.60266 18.0 4
  1137.49365 20.0 5
  1137.53064 70.0 17
  1137.57544 16.0 4
  1138.56873 61.0 15
  1139.57983 16.0 4
  1196.50598 16.0 4
  1265.54199 20.0 5
  1268.5896 4082.0 999
  1268.67236 57.0 14
  1269.59888 2660.0 651
  1269.6781 88.0 22
  1270.55188 147.0 36
  1270.59729 878.0 215
  1270.65723 88.0 22
  1270.84412 21.0 5
  1271.08289 17.0 4
  1271.56726 132.0 32
  1271.60938 169.0 41
  1271.6499 64.0 16
  1272.63184 17.0 4
  1294.0199 18.0 4
  1295.04578 16.0 4
  1295.104 23.0 6
  1295.42249 17.0 4
  1296.05676 17.0 4
  1314.50708 32.0 8
  1314.59045 1088.0 266
//