ACCESSION: MSBNK-RIKEN-PR308993
RECORD_TITLE: Furostane base + O-Hex, O-Hex-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$NAME: Furostane base + O-Hex, O-Hex-Hex-Hex
CH$COMPOUND_CLASS: Steroidal saponins
CH$FORMULA: C₅₁H₈₆O₂₄
CH$EXACT_MASS: 1083.225
CH$SMILES: OCC9OC(OCC(C)CCC7(O)(OC6CC5C8CCC4CC(OC3OC(CO)C(OC2OC(CO)C(O)C(O)C2(OC1OC(CO)C(O)C(O)C1(O)))C(O)C3(O))CCC4(C)C8(CCC5(C)C6C7(C))))C(O)C(O)C9(O)
CH$IUPAC: InChI=1S/C51H86O24/c1-20(19-67-45-40(63)36(59)33(56)28(15-52)69-45)7-12-51(66)21(2)32-27(75-51)14-26-24-6-5-22-13-23(8-10-49(22,3)25(24)9-11-50(26,32)4)68-46-42(65)39(62)43(31(18-55)72-46)73-48-44(38(61)35(58)30(17-54)71-48)74-47-41(64)37(60)34(57)29(16-53)70-47/h20-48,52-66H,5-19H2,1-4H3
CH$LINK: INCHIKEY OFEAYOYKIQKFSK-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 4.91
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 1127.5479

PK$SPLASH: splash10-001i-9000000000-52efe474b95b2e59792c
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  323.69025 16.0 10
  548.45258 16.0 10
  683.06219 16.0 10
  701.90668 16.0 10
  757.43964 17.0 10
  917.48816 17.0 10
  919.49927 21.0 13
  920.46851 16.0 10
  920.49902 20.0 12
  923.98169 18.0 11
  924.39246 18.0 11
  1081.54431 1624.0 999
  1081.65942 20.0 12
  1082.53735 504.0 310
  1082.57117 239.0 147
  1083.5542 298.0 183
  1083.604 35.0 22
  1084.53479 41.0 25
  1084.56091 130.0 80
  1085.60413 17.0 10
  1127.53748 16.0 10
//