ACCESSION: MSBNK-RIKEN-PR304415
RECORD_TITLE: Digitonin; 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: registered in RIKEN PlaSMA
CH$NAME: Digitonin
CH$COMPOUND_CLASS: Steroidal saponins
CH$FORMULA: C56H92O29
CH$EXACT_MASS: 1229.323
CH$SMILES: C[C@H]1[C@H]2[C@@H](O[C@]11CC[C@@H](C)CO1)[C@@H](O)[C@H]1[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]21C
CH$IUPAC: InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19-,20+,21+,22-,23+,24-,25-,26-,27-,28-,29-,30-,31+,32-,33+,34-,35+,36-,37+,38+,39-,40-,41-,42-,43-,44+,45-,46+,47+,48-,49+,50-,51+,52+,53+,54-,55+,56-/m1/s1
CH$LINK: INCHIKEY
UVYVLBIGDKGWPX-KUAJCENISA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.986633
AC$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$FOCUSED_ION: PRECURSOR_M/Z 1229.579703
PK$SPLASH: splash10-01r2-0124903000-fc42fc3bb5df955df4e3
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
75.47323 22.0 22
115.04064 27.0 27
127.03818 25.0 25
145.04909 27.0 27
163.04996 22.0 22
163.06239 223.0 223
164.0587 27.0 27
164.06795 29.0 29
190.13962 25.0 25
241.0666 31.0 31
247.07611 22.0 22
259.06473 26.0 26
259.08469 33.0 33
260.09323 31.0 31
277.09784 22.0 22
289.0936 82.0 82
295.05411 25.0 25
295.09827 416.0 416
295.11224 167.0 167
296.09964 23.0 23
296.11203 86.0 86
307.09613 34.0 34
324.12161 30.0 30
325.0889 47.0 47
325.11728 1000.0 999
326.11319 122.0 122
326.12704 48.0 48
327.12207 25.0 25
413.3067 51.0 51
413.32202 27.0 27
414.3161 22.0 22
421.12054 27.0 27
428.96735 42.0 42
430.97226 27.0 27
431.29959 119.0 119
431.31464 252.0 252
431.32986 79.0 79
432.33066 23.0 23
432.34332 22.0 22
433.2933 27.0 27
449.31635 688.0 687
449.33276 502.0 501
449.35352 83.0 83
450.30933 111.0 111
450.32376 164.0 164
450.34454 155.0 155
451.15427 23.0 23
451.35977 25.0 25
453.1601 23.0 23
457.15015 42.0 42
457.1647 82.0 82
457.22791 25.0 25
476.16199 22.0 22
487.16248 142.0 142
488.13174 22.0 22
488.15598 74.0 74
488.17673 23.0 23
508.90955 22.0 22
575.37756 44.0 44
593.34308 23.0 23
611.37823 824.0 823
611.41174 88.0 88
612.38049 197.0 197
612.42017 23.0 23
613.30151 49.0 49
613.37762 23.0 23
613.40955 25.0 25
743.42426 30.0 30
773.43152 52.0 52
//