MassBank Record: MSBNK-RIKEN-PR310700
ACCESSION: MSBNK-RIKEN-PR310700
RECORD_TITLE: Solanidine base + O-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$NAME: Solanidine base + O-Hex-dHex
CH$COMPOUND_CLASS: Steroidal saponins
CH$FORMULA: C39H63NO10
CH$EXACT_MASS: 705.93
CH$SMILES: OCC8OC(OC6CC5=CCC4C(CCC3(C)(C4(CC2N1CC(C)CCC1C(C)C23)))C5(C)CC6)C(OC7OC(C)C(O)C(O)C7(O))C(O)C8(O)
CH$IUPAC: InChI=1S/C39H63NO10/c1-18-6-9-26-19(2)29-27(40(26)16-18)15-25-23-8-7-21-14-22(10-12-38(21,4)24(23)11-13-39(25,29)5)48-37-35(33(45)31(43)28(17-41)49-37)50-36-34(46)32(44)30(42)20(3)47-36/h7,18-20,22-37,41-46H,6,8-17H2,1-5H3
CH$LINK: INCHIKEY
ZLSYCIYRYZUJCZ-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.94
AC$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$FOCUSED_ION: PRECURSOR_M/Z 706.4534
PK$SPLASH: splash10-0a4i-0000000900-cb436b8643fcf8059376
PK$NUM_PEAK: 114
PK$PEAK: m/z int. rel.int.
144.4174 22.0 0
197.12532 30.0 1
201.80972 20.0 0
251.17815 24.0 0
352.14636 18.0 0
370.52725 29.0 1
371.01886 27.0 1
373.53781 17.0 0
376.44394 18.0 0
377.11627 25.0 0
379.90594 18.0 0
380.31543 30.0 1
389.21005 17.0 0
390.70349 29.0 1
396.56393 20.0 0
398.33499 29.0 1
401.00119 21.0 0
410.129 17.0 0
410.44565 28.0 1
411.40625 26.0 0
411.50104 29.0 1
413.10156 20.0 0
413.33868 43.0 1
413.8345 22.0 0
417.58594 18.0 0
419.78464 20.0 0
427.6373 18.0 0
437.24603 25.0 0
441.02887 30.0 1
445.63461 19.0 0
445.72787 21.0 0
446.55917 27.0 1
454.35062 17.0 0
455.64325 22.0 0
456.6423 27.0 1
458.95514 19.0 0
462.78168 23.0 0
462.82645 21.0 0
463.06854 18.0 0
463.28973 20.0 0
463.85843 28.0 1
465.25851 17.0 0
466.61719 28.0 1
490.19064 25.0 0
495.00604 18.0 0
506.71655 32.0 1
514.08289 31.0 1
521.13647 22.0 0
532.06171 21.0 0
535.36743 32.0 1
538.70575 20.0 0
543.29779 28.0 1
543.97638 22.0 0
545.10327 21.0 0
547.81592 25.0 0
551.01013 21.0 0
559.05591 20.0 0
560.36633 40.0 1
560.3949 50.0 1
560.41199 25.0 0
561.38049 18.0 0
561.40558 54.0 1
572.21527 24.0 0
588.00922 18.0 0
591.67133 24.0 0
592.88367 22.0 0
595.84796 18.0 0
600.76263 20.0 0
601.99133 18.0 0
615.25793 20.0 0
632.00336 17.0 0
633.64911 18.0 0
636.5899 24.0 0
636.84302 20.0 0
641.29816 18.0 0
653.63171 19.0 0
655.41925 26.0 0
659.83527 22.0 0
660.11914 21.0 0
665.05762 25.0 0
673.70789 24.0 0
685.88538 17.0 0
686.60315 20.0 0
687.29639 22.0 0
692.04987 18.0 0
692.99921 17.0 0
694.03381 17.0 0
700.03461 23.0 0
703.50525 17.0 0
703.57538 20.0 0
704.25989 19.0 0
704.39575 59.0 1
704.44183 158.0 3
705.16705 17.0 0
705.3631 64.0 1
705.4046 68.0 1
705.43176 178.0 3
705.45416 153.0 3
705.60565 27.0 1
705.63348 56.0 1
705.78253 18.0 0
705.89795 20.0 0
705.97723 24.0 0
706.03131 17.0 0
706.16724 17.0 0
706.2561 54.0 1
706.30811 76.0 1
706.32794 166.0 3
706.35144 201.0 4
706.38062 343.0 6
706.45325 53011.0 999
706.5329 289.0 5
706.586 17.0 0
706.60773 17.0 0
//