ACCESSION: MSBNK-RIKEN-PR310725
RECORD_TITLE: Furostane base -2H + O-Hex, O-Hex-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$NAME: Furostane base -2H + O-Hex, O-Hex-Hex-dHex
CH$COMPOUND_CLASS: Steroidal saponins
CH$FORMULA: C₅₁H₈₄O₂₃
CH$EXACT_MASS: 1065.21
CH$SMILES: OCC9OC(OCC(C)CCC7(O)(OC6CC5C8CC=C4CC(OC3OC(CO)C(O)C(OC1OC(CO)C(O)C(O)C1(O))C3(OC2OC(C)C(O)C(O)C2(O)))CCC4(C)C8(CCC5(C)C6C7(C))))C(O)C(O)C9(O)
CH$IUPAC: InChI=1S/C51H84O23/c1-20(19-66-45-40(62)38(60)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-48-44(73-46-41(63)37(59)33(55)22(3)67-46)43(36(58)31(18-54)71-48)72-47-42(64)39(61)35(57)30(17-53)70-47/h6,20-22,24-48,52-65H,7-19H2,1-5H3
CH$LINK: INCHIKEY GMCGZPQYTRHQRU-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 4.99
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 1047.5341

PK$SPLASH: splash10-0002-9242320130-1f6b164bb26dae62234b
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  83.035 34.0 62
  125.09361 20.0 37
  129.05379 32.0 59
  129.05876 17.0 31
  145.04968 23.0 42
  147.06616 59.0 108
  165.07263 19.0 35
  167.10789 18.0 33
  183.12164 28.0 51
  202.17226 24.0 44
  243.08307 20.0 37
  253.19708 40.0 73
  254.20482 21.0 38
  255.08723 38.0 70
  255.21393 19.0 35
  256.09268 29.0 53
  271.2056 111.0 203
  273.09265 20.0 37
  309.10709 26.0 48
  309.12289 47.0 86
  310.12271 17.0 31
  324.71188 27.0 49
  383.32645 29.0 53
  397.32101 18.0 33
  398.30988 23.0 42
  402.30539 17.0 31
  415.3002 30.0 55
  415.31216 46.0 84
  415.33362 85.0 156
  416.32288 87.0 159
  417.31711 17.0 31
  522.61731 21.0 38
  542.34076 20.0 37
  544.37317 20.0 37
  561.29126 20.0 37
  577.29651 23.0 42
  577.3432 18.0 33
  580.35486 36.0 66
  636.88141 25.0 46
  723.41223 41.0 75
  723.43231 39.0 71
  739.42896 29.0 53
  741.45355 24.0 44
  867.46912 25.0 46
  869.48499 18.0 33
  885.48029 87.0 159
  885.5094 20.0 37
  886.47302 39.0 71
  886.50842 20.0 37
  887.46307 24.0 44
  1013.53656 25.0 46
  1033.72412 17.0 31
  1045.92468 19.0 35
  1047.38147 17.0 31
  1047.54065 546.0 999
  1047.59912 26.0 48
//