ACCESSION: MSBNK-RIKEN-PR304413
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$SPLASH: splash10-03e9-0921800000-582f290a37157068c6f1
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
  85.02213 21.0 21
  85.03025 19.0 19
  91.03836 37.0 37
  91.0452 18.0 18
  97.0267 48.0 48
  97.03512 20.0 20
  97.06345 18.0 18
  103.02493 18.0 18
  115.03571 154.0 154
  115.04688 21.0 21
  116.03544 17.0 17
  127.04145 72.0 72
  127.64369 22.0 22
  128.04625 22.0 22
  133.04901 140.0 140
  135.11737 21.0 21
  145.04366 141.0 141
  145.05193 113.0 113
  146.05177 20.0 20
  146.05922 17.0 17
  147.05003 17.0 17
  163.03947 36.0 36
  163.06165 1000.0 999
  164.0634 76.0 76
  165.0567 21.0 21
  181.11267 19.0 19
  183.13225 17.0 17
  183.14595 20.0 20
  203.11375 18.0 18
  212.15082 19.0 19
  224.06267 18.0 18
  225.06758 22.0 22
  241.07324 35.0 35
  242.05931 17.0 17
  242.07539 36.0 36
  245.18941 18.0 18
  269.18295 38.0 38
  269.19376 48.0 48
  270.20169 41.0 41
  271.07474 24.0 24
  277.10153 20.0 20
  281.23636 32.0 32
  284.63211 18.0 18
  287.20987 41.0 41
  288.20987 19.0 19
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  295.08453 42.0 42
  295.10318 48.0 48
  295.12897 17.0 17
  296.74844 17.0 17
  297.10449 37.0 37
  305.94135 17.0 17
  308.80548 21.0 21
  317.26117 18.0 18
  325.0943 17.0 17
  325.11615 41.0 41
  326.10577 22.0 22
  326.11591 19.0 19
  341.23434 21.0 21
  342.17603 27.0 27
  345.26193 17.0 17
  345.27338 37.0 37
  345.29602 32.0 32
  361.19427 23.0 23
  368.30319 17.0 17
  373.26373 20.0 20
  395.29593 35.0 35
  401.3027 21.0 21
  413.28247 54.0 54
  413.29129 146.0 146
  413.31216 133.0 133
  416.2959 20.0 20
  431.29767 163.0 163
  431.31647 523.0 522
  432.3172 161.0 161
  432.34399 57.0 57
  433.33823 22.0 22
  433.35101 18.0 18
  449.28833 37.0 37
  449.31427 258.0 258
  449.34631 55.0 55
  449.36407 48.0 48
  450.32281 88.0 88
  451.32895 41.0 41
  517.30139 21.0 21
  539.33844 23.0 23
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  593.36963 18.0 18
  594.3819 17.0 17
  611.39838 21.0 21
//