ACCESSION: MSBNK-RIKEN-PR308992
RECORD_TITLE: Furostane base -2H + O-Hex, O-Hex-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$NAME: Furostane base -2H + O-Hex, O-Hex-dHex-dHex
CH$COMPOUND_CLASS: Steroidal saponins
CH$FORMULA: C₅₁H₈₄O₂₂
CH$EXACT_MASS: 1049.211
CH$SMILES: OCC9OC(OCC(C)CCC7(O)(OC6CC5C8CC=C4CC(OC3OC(CO)C(OC1OC(C)C(O)C(O)C1(O))C(O)C3(OC2OC(C)C(O)C(O)C2(O)))CCC4(C)C8(CCC5(C)C6C7(C))))C(O)C(O)C9(O)
CH$IUPAC: InChI=1S/C51H84O22/c1-20(19-65-45-39(60)38(59)35(56)30(17-52)69-45)9-14-51(64)21(2)32-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)68-48-44(72-47-41(62)37(58)34(55)23(4)67-47)42(63)43(31(18-53)70-48)71-46-40(61)36(57)33(54)22(3)66-46/h7,20-23,25-48,52-64H,8-19H2,1-6H3
CH$LINK: INCHIKEY LVTJOONKWUXEFR-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 5.04
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 1093.5428

PK$SPLASH: splash10-0002-9000000000-a5c71e72a68eb6cb8671
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  97.03053 28.0 10
  114.02782 20.0 7
  159.72574 18.0 7
  193.0583 20.0 7
  265.09302 19.0 7
  270.3078 21.0 8
  501.20621 24.0 9
  505.31201 24.0 9
  558.46503 18.0 7
  565.68512 20.0 7
  575.34552 19.0 7
  681.66614 21.0 8
  755.41638 21.0 8
  758.42065 43.0 16
  868.9198 20.0 7
  883.48877 21.0 8
  885.50391 18.0 7
  901.46149 37.0 14
  901.48932 54.0 20
  901.5097 20.0 7
  902.4408 36.0 13
  902.49908 38.0 14
  903.47827 42.0 15
  1045.48401 23.0 8
  1045.52356 46.0 17
  1046.48193 60.0 22
  1047.53967 2724.0 999
  1048.54431 1464.0 537
  1049.4425 19.0 7
  1049.53723 359.0 132
  1050.5354 48.0 18
  1050.56641 129.0 47
  1070.5625 26.0 10
  1071.026 19.0 7
  1072.55127 20.0 7
  1093.53516 464.0 170
  1093.5719 156.0 57
  1093.61316 22.0 8
//