ACCESSION: MSBNK-RIKEN-PR304414
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: splash10-004i-3090104702-58c87f503c3a3983eb7f
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
295.10239 30.0 30
296.11874 37.0 37
325.10715 36.0 36
449.30679 32.0 32
449.3244 32.0 32
449.35019 32.0 32
450.3226 32.0 32
457.13074 34.0 34
457.15292 60.0 60
457.17181 34.0 34
593.36823 37.0 37
597.88824 69.0 69
601.23608 34.0 34
611.37103 92.0 92
611.4007 88.0 88
612.36603 39.0 39
612.42322 30.0 30
613.38586 30.0 30
613.40594 30.0 30
614.35925 32.0 32
619.1969 172.0 172
619.23206 163.0 163
620.18195 34.0 34
649.19739 30.0 30
743.43365 30.0 30
743.4671 32.0 32
772.98444 34.0 34
773.40131 32.0 32
773.44836 122.0 122
774.42035 60.0 60
775.38306 30.0 30
775.43683 66.0 66
781.15436 41.0 41
781.26038 631.0 630
781.32385 116.0 116
782.2088 39.0 39
782.2373 64.0 64
782.30042 88.0 88
782.33313 32.0 32
783.22675 37.0 37
783.25775 37.0 37
888.48285 34.0 34
905.47443 99.0 99
905.51337 116.0 116
906.4306 41.0 41
907.49689 30.0 30
935.45557 37.0 37
935.49847 32.0 32
936.46289 30.0 30
1067.51184 227.0 227
1067.56262 103.0 103
1068.52759 94.0 94
1068.55493 125.0 125
1069.52295 37.0 37
1097.51697 71.0 71
1098.50732 32.0 32
1229.43457 84.0 84
1229.52209 322.0 322
1229.57703 1000.0 999
1229.62573 232.0 232
//
