MassBank Record: MSBNK-RIKEN-PR310699
ACCESSION: MSBNK-RIKEN-PR310699
RECORD_TITLE: Spirostane -2H, + 1O, O-Pen-dHex; 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$NAME: Spirostane -2H, + 1O, O-Pen-dHex
CH$COMPOUND_CLASS: Steroidal saponins
CH$FORMULA: C38H60O12
CH$EXACT_MASS: 708.886
CH$SMILES: OC8CC5=CCC4C(CCC3(C)(C4(CC2OC1(OCC(C)CC1)C(C)C23)))C5(C)C(OC7OCC(O)C(O)C7(OC6OC(C)C(O)C(O)C6(O)))C8
CH$IUPAC: InChI=1S/C38H60O12/c1-17-8-11-38(46-15-17)18(2)28-26(50-38)14-24-22-7-6-20-12-21(39)13-27(37(20,5)23(22)9-10-36(24,28)4)48-35-33(30(42)25(40)16-45-35)49-34-32(44)31(43)29(41)19(3)47-34/h6,17-19,21-35,39-44H,7-16H2,1-5H3
CH$LINK: INCHIKEY
SKHJNNFXCKTDBG-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.57
AC$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$FOCUSED_ION: PRECURSOR_M/Z 709.4247
PK$SPLASH: splash10-0a4i-1373310900-aeadb25fc47dc79810e5
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
57.03029 26.0 184
147.06844 22.0 156
155.09114 17.0 120
183.11354 20.0 142
209.12355 20.0 142
250.17351 25.0 177
269.16113 17.0 120
269.18091 17.0 120
269.19455 16.0 113
281.22479 17.0 120
383.2211 22.0 156
390.22324 22.0 156
396.30612 17.0 120
413.28873 17.0 120
414.30838 44.0 312
518.33673 17.0 120
709.40436 141.0 999
//