ACCESSION: MSBNK-RIKEN-PR310733
RECORD_TITLE: Solasodine base + 2H, 1Acetyl, O-Hex-Hex, O-Hex-Hex-Hex-Pen; 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$NAME: Solasodine base + 2H, 1Acetyl, O-Hex-Hex, O-Hex-Hex-Hex-Pen
CH$COMPOUND_CLASS: Steroidal saponins
CH$FORMULA: C₆₄H₁₀₅NO₃₄
CH$EXACT_MASS: 1432.517
CH$SMILES: CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(OC4OCC(O)C(O)C4O)C(O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11NCC(COC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)CC1OC(C)=O
CH$IUPAC: InChI=1S/C64H105NO34/c1-22-38-31(99-64(22)37(88-23(2)71)11-24(14-65-64)20-86-60-54(45(79)42(76)34(17-68)92-60)97-58-48(82)43(77)40(74)32(15-66)90-58)13-29-27-6-5-25-12-26(7-9-62(25,3)28(27)8-10-63(29,38)4)89-57-50(84)46(80)52(35(18-69)93-57)96-61-55(98-59-49(83)44(78)41(75)33(16-67)91-59)51(85)53(36(19-70)94-61)95-56-47(81)39(73)30(72)21-87-56/h22,24-61,65-70,72-85H,5-21H2,1-4H3
CH$LINK: INCHIKEY ZVGLUWJLKLOZOR-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 3.84
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 1432.6454

PK$SPLASH: splash10-001i-0000900000-69fc1cc0cd0ce33d6288
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  825.19489 62.0 141
  1002.9566 29.0 66
  1372.61475 20.0 45
  1374.69727 33.0 75
  1416.31909 22.0 50
  1431.57922 18.0 41
  1431.65771 19.0 43
  1432.49597 23.0 52
  1432.56458 16.0 36
  1432.64197 440.0 999
  1432.6947 191.0 434
//