ACCESSION: MSBNK-RIKEN-PR310716
RECORD_TITLE: Furostane base + 1O, O-Hex, O-Hex-Hex; 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$NAME: Furostane base + 1O, O-Hex, O-Hex-Hex
CH$COMPOUND_CLASS: Steroidal saponins
CH$FORMULA: C₄₅H₇₆O₂₀
CH$EXACT_MASS: 937.083
CH$SMILES: OCC8OC(OCC(C)CCC6(O)(OC5CC4C7CCC3CC(OC2OC(CO)C(O)C(O)C2(OC1OC(CO)C(O)C(O)C1(O)))C(O)CC3(C)C7(CCC4(C)C5C6(C))))C(O)C(O)C8(O)
CH$IUPAC: InChI=1S/C45H76O20/c1-18(17-59-40-37(56)34(53)31(50)27(14-46)61-40)7-10-45(58)19(2)30-26(65-45)12-23-21-6-5-20-11-25(24(49)13-44(20,4)22(21)8-9-43(23,30)3)60-42-39(36(55)33(52)29(16-48)63-42)64-41-38(57)35(54)32(51)28(15-47)62-41/h18-42,46-58H,5-17H2,1-4H3
CH$LINK: INCHIKEY FRVIYMUWTVFMSJ-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 4.64
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 919.4847

PK$SPLASH: splash10-014i-0140002209-68015eee0323bcded76a
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  147.06577 35.0 173
  177.08734 19.0 94
  251.17728 18.0 89
  252.19115 46.0 227
  261.16821 18.0 89
  269.186 37.0 183
  269.20151 16.0 79
  270.20905 37.0 183
  287.18341 22.0 109
  287.20038 37.0 183
  353.20007 16.0 79
  395.23105 23.0 114
  431.33295 16.0 79
  595.31378 37.0 183
  611.37402 53.0 262
  612.37335 18.0 89
  613.38409 18.0 89
  638.18616 18.0 89
  755.40845 16.0 79
  757.41815 52.0 257
  757.45599 41.0 203
  918.23187 16.0 79
  919.4292 23.0 114
  919.47852 176.0 870
  919.50385 202.0 999
//