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
//