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MassBank Record: MSBNK-RIKEN-PR308988

Furostane base -2H + 1O, O-Hex, O-Pen-Pen-dHex; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR308988
RECORD_TITLE: Furostane base -2H + 1O, O-Hex, O-Pen-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$NAME: Furostane base -2H + 1O, O-Hex, O-Pen-Pen-dHex
CH$COMPOUND_CLASS: Steroidal saponins
CH$FORMULA: C49H80O22
CH$EXACT_MASS: 1021.157
CH$SMILES: OCC9OC(OCC(C)CCC7(O)(OC6CC5C8CC=C4CC(O)CC(OC3OCC(O)C(OC1OCC(O)C(O)C1(O))C3(OC2OC(C)C(O)C(O)C2(O)))C4(C)C8(CCC5(C)C6C7(C))))C(O)C(O)C9(O)
CH$IUPAC: InChI=1S/C49H80O22/c1-19(16-63-43-39(60)37(58)35(56)30(15-50)67-43)8-11-49(62)20(2)32-29(71-49)14-26-24-7-6-22-12-23(51)13-31(48(22,5)25(24)9-10-47(26,32)4)68-46-42(70-45-40(61)36(57)33(54)21(3)66-45)41(28(53)18-65-46)69-44-38(59)34(55)27(52)17-64-44/h6,19-21,23-46,50-62H,7-18H2,1-5H3
CH$LINK: INCHIKEY GWOZWWNUSXSLBU-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 4.15
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 1065.5072

PK$SPLASH: splash10-01b9-9000000000-96c8903844112fac5653
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  562.16144 20.0 19
  724.44293 19.0 19
  741.3996 21.0 20
  742.38245 20.0 19
  873.44684 16.0 16
  874.50659 19.0 19
  875.45184 22.0 21
  887.52881 18.0 18
  1019.46368 106.0 103
  1019.51025 1025.0 999
  1019.57733 37.0 36
  1020.45581 40.0 39
  1020.50244 355.0 346
  1020.54877 53.0 52
  1021.48828 229.0 223
  1021.53998 52.0 51
  1022.51788 37.0 36
  1022.56183 17.0 17
  1065.49951 71.0 69
  1065.52588 36.0 35
//

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