MassBank Record: MSBNK-RIKEN-PR310709
ACCESSION: MSBNK-RIKEN-PR310709
RECORD_TITLE: Furostane base -1H2O -2H + 1O, O-Hex, O-Hex-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$NAME: Furostane base -1H2O -2H + 1O, O-Hex, O-Hex-dHex
CH$COMPOUND_CLASS: Steroidal saponins
CH$FORMULA: C45H72O18
CH$EXACT_MASS: 901.053
CH$SMILES: OCC8OC(OCC(C)CCC=3OC4CC5C6CC=C2CC(O)CC(OC1OC(CO)C(O)C(O)C1(O))C2(C)C6(CCC5(C)(C4(C=3C))))C(OC7OC(C)C(O)C(O)C7(O))C(O)C8(O)
CH$IUPAC: InChI=1S/C45H72O18/c1-18(17-57-43-40(37(54)34(51)29(16-47)61-43)63-41-38(55)35(52)32(49)20(3)58-41)6-9-26-19(2)31-27(59-26)14-25-23-8-7-21-12-22(48)13-30(45(21,5)24(23)10-11-44(25,31)4)62-42-39(56)36(53)33(50)28(15-46)60-42/h7,18,20,22-25,27-43,46-56H,6,8-17H2,1-5H3
CH$LINK: INCHIKEY
LXYJZECGEIAZOD-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.2
AC$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$FOCUSED_ION: PRECURSOR_M/Z 901.4789
PK$SPLASH: splash10-0006-0220490101-dfbc0c659f60ac990f5b
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
85.03278 16.0 216
127.11185 20.0 270
145.04514 18.0 243
214.13506 16.0 216
251.17471 16.0 216
269.1886 21.0 284
413.33722 18.0 243
431.28983 16.0 216
431.32401 16.0 216
436.30231 20.0 270
447.10129 22.0 297
560.27667 19.0 256
575.36334 24.0 324
592.38446 33.0 446
593.36456 74.0 999
596.29907 16.0 216
721.4046 18.0 243
756.42731 18.0 243
901.46613 16.0 216
901.52728 16.0 216
//