ACCESSION: MSBNK-RIKEN-PR304412
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-0133904000-9e5fcc669fd950e0679a
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
85.0288 22.0 22
115.00237 23.0 23
145.04277 25.0 25
145.05026 19.0 19
162.93689 20.0 20
163.0499 37.0 37
163.06046 100.0 100
163.07216 37.0 37
164.05782 42.0 42
164.06979 32.0 32
164.07582 18.0 18
259.06119 19.0 19
259.08414 28.0 28
289.0925 18.0 18
289.10272 19.0 19
295.09265 236.0 236
295.10513 306.0 306
296.0788 18.0 18
296.09686 35.0 35
296.11133 20.0 20
297.11462 18.0 18
325.11194 707.0 706
325.87286 23.0 23
326.12408 46.0 46
326.13565 19.0 19
326.82687 19.0 19
327.11197 18.0 18
327.12466 40.0 40
431.30542 59.0 59
431.32898 96.0 96
432.30948 83.0 83
432.32516 48.0 48
433.14359 29.0 29
433.32251 18.0 18
434.33392 20.0 20
440.13022 18.0 18
449.19153 18.0 18
449.28165 46.0 46
449.32581 1000.0 999
450.30606 20.0 20
450.32123 80.0 80
450.33865 45.0 45
451.33548 57.0 57
457.14743 111.0 111
457.16592 108.0 108
458.15689 22.0 22
487.15778 23.0 23
487.17773 26.0 26
488.18109 45.0 45
489.18567 25.0 25
558.33575 19.0 19
558.37915 18.0 18
575.34784 36.0 36
575.38208 18.0 18
611.10907 22.0 22
611.34259 40.0 40
611.37506 496.0 496
611.39044 178.0 178
611.51892 18.0 18
612.354 43.0 43
612.38098 177.0 177
613.36224 18.0 18
620.22302 18.0 18
649.20959 19.0 19
773.43134 18.0 18
774.43311 18.0 18
939.46649 18.0 18
998.57257 34.0 34
//
