MassBank Record: MSBNK-RIKEN-PR308975
ACCESSION: MSBNK-RIKEN-PR308975
RECORD_TITLE: Spirostane -2H, + 1O, O-Hex-dHex, C6H9O4; 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$NAME: Spirostane -2H, + 1O, O-Hex-dHex, C6H9O4
CH$COMPOUND_CLASS: Steroidal saponins
CH$FORMULA: C45H70O17
CH$EXACT_MASS: 883.038
CH$SMILES: O=C(O)CC(O)(C)CC(=O)OCC8COC6(OC5CC4C7CC=C3CC(OC2OC(CO)C(O)C(O)C2(OC1OC(C)C(O)C(O)C1(O)))CCC3(C)C7(CCC4(C)C5C6(C)))(CC8)
CH$IUPAC: InChI=1S/C45H70O17/c1-21-33-29(62-45(21)13-8-23(20-57-45)19-56-32(49)17-42(3,55)16-31(47)48)15-28-26-7-6-24-14-25(9-11-43(24,4)27(26)10-12-44(28,33)5)59-41-39(37(53)35(51)30(18-46)60-41)61-40-38(54)36(52)34(50)22(2)58-40/h6,21-23,25-30,33-41,46,50-55H,7-20H2,1-5H3,(H,47,48)
CH$LINK: INCHIKEY
KRFYMPRAIPKTAI-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.2
AC$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$FOCUSED_ION: PRECURSOR_M/Z 927.4604
PK$SPLASH: splash10-001i-0000000292-be1940096b37c46c40e5
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
115.03611 28.0 67
154.73874 19.0 46
163.06328 18.0 43
271.10345 28.0 67
508.31952 21.0 50
608.34149 23.0 55
735.35132 18.0 43
735.38153 18.0 43
735.40491 62.0 149
736.39185 45.0 108
738.20587 18.0 43
881.46094 417.0 999
881.5083 37.0 89
882.44452 87.0 208
882.47412 94.0 225
883.43396 19.0 46
884.44647 18.0 43
927.41541 18.0 43
927.45923 127.0 304
927.52594 19.0 46
//