ACCESSION: MSBNK-RIKEN-PR304408
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: splash10-01ot-0133903000-02cfc9042e46e99a7ff5
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
127.03952 18.0 18
145.05089 21.0 21
162.11549 18.0 18
163.05934 398.0 398
163.07054 35.0 35
179.36461 18.0 18
222.63544 33.0 33
229.07521 28.0 28
241.06242 19.0 19
241.07047 21.0 21
241.91788 17.0 17
259.07684 24.0 24
260.08923 17.0 17
291.77252 19.0 19
295.05438 22.0 22
295.104 626.0 625
296.10544 117.0 117
298.67697 21.0 21
307.10477 18.0 18
325.08752 38.0 38
325.11322 715.0 714
325.13962 48.0 48
325.44058 17.0 17
326.11093 43.0 43
327.1185 17.0 17
362.1123 20.0 20
378.2652 25.0 25
413.30313 24.0 24
423.05762 32.0 32
431.30585 260.0 260
431.33301 56.0 56
432.311 115.0 115
433.32019 46.0 46
433.33856 22.0 22
434.57925 20.0 20
449.32663 1000.0 999
449.35715 36.0 36
450.27591 17.0 17
450.30518 58.0 58
450.32205 146.0 146
450.33813 124.0 124
451.14081 21.0 21
451.34482 18.0 18
452.32172 37.0 37
457.11862 17.0 17
457.15604 185.0 185
458.13876 23.0 23
458.22485 19.0 19
458.5242 20.0 20
487.14023 35.0 35
487.15894 35.0 35
487.17874 60.0 60
488.18326 26.0 26
557.34076 36.0 36
575.32715 18.0 18
581.35553 22.0 22
593.38666 17.0 17
611.33282 38.0 38
611.375 505.0 504
611.54309 20.0 20
612.35962 53.0 53
612.37848 83.0 83
612.40601 89.0 89
613.37128 17.0 17
614.42932 31.0 31
619.18762 18.0 18
620.21161 19.0 19
649.21362 25.0 25
709.89246 17.0 17
756.40643 34.0 34
773.46405 17.0 17
774.37494 19.0 19
774.49432 35.0 35
782.25299 19.0 19
802.86499 17.0 17
//
