ACCESSION: MSBNK-RIKEN-PR310729
RECORD_TITLE: Furostane base -2H + O-Hex, O-Hex-dHex-dHex-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$NAME: Furostane base -2H + O-Hex, O-Hex-dHex-dHex-dHex
CH$COMPOUND_CLASS: Steroidal saponins
CH$FORMULA: C₅₇H₉₄O₂₆
CH$EXACT_MASS: 1195.353
CH$SMILES: OCC%10OC(OCC(C)CCC8(O)(OC7CC6C9CC=C5CC(OC4OC(COC3OC(C)C(O)C(O)C3(OC2OC(C)C(O)C(O)C2(OC1OC(C)C(O)C(O)C1(O))))C(O)C(O)C4(O))CCC5(C)C9(CCC6(C)C7C8(C))))C(O)C(O)C%10(O)
CH$IUPAC: InChI=1S/C57H94O26/c1-21(19-73-50-45(69)41(65)38(62)32(18-58)79-50)10-15-57(72)22(2)34-31(83-57)17-30-28-9-8-26-16-27(11-13-55(26,6)29(28)12-14-56(30,34)7)78-52-47(71)42(66)39(63)33(80-52)20-74-53-48(43(67)36(60)24(4)76-53)82-54-49(44(68)37(61)25(5)77-54)81-51-46(70)40(64)35(59)23(3)75-51/h8,21-25,27-54,58-72H,9-20H2,1-7H3
CH$LINK: INCHIKEY DNMXAIQCSPIIAD-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 5.1
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 1177.601

PK$SPLASH: splash10-004i-1941330210-1e218f10ddc7d381d226
PK$NUM_PEAK: 125
PK$PEAK: m/z int. rel.int.
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//