ACCESSION: MSBNK-RIKEN-PR304406
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$SPLASH: splash10-002b-1142903201-19fd2b7fffeec8612df5
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  108.08304 30.0 30
  133.04485 28.0 28
  163.06111 190.0 190
  163.07297 27.0 27
  165.1255 35.0 35
  241.07034 27.0 27
  277.09656 27.0 27
  278.03036 27.0 27
  289.09149 27.0 27
  289.23389 33.0 33
  295.05774 27.0 27
  295.08218 32.0 32
  295.10342 479.0 479
  295.12183 97.0 97
  296.09683 70.0 70
  307.08658 27.0 27
  325.11237 522.0 521
  326.10947 28.0 28
  327.11493 33.0 33
  327.12994 32.0 32
  377.28851 27.0 27
  396.29108 28.0 28
  413.31903 28.0 28
  414.31808 27.0 27
  426.32901 28.0 28
  431.31369 519.0 518
  431.33212 95.0 95
  432.31155 136.0 136
  432.32864 57.0 57
  432.51181 33.0 33
  449.33081 1000.0 999
  450.31985 128.0 128
  450.35434 92.0 92
  451.30881 33.0 33
  457.15176 171.0 171
  457.17685 101.0 101
  458.16473 27.0 27
  487.17468 83.0 83
  488.17136 27.0 27
  489.16949 30.0 30
  502.26495 38.0 38
  532.72546 38.0 38
  557.36145 57.0 57
  559.30414 28.0 28
  575.34412 28.0 28
  581.37274 27.0 27
  611.34216 70.0 70
  611.38086 512.0 511
  612.37231 103.0 103
  619.17065 27.0 27
  619.19617 53.0 53
  619.22186 115.0 115
  620.21387 88.0 88
  621.24078 38.0 38
  649.19946 33.0 33
  743.41833 62.0 62
  743.45465 33.0 33
  773.4129 65.0 65
  774.43896 78.0 78
  774.4566 27.0 27
  775.44531 60.0 60
  775.47241 33.0 33
  781.22662 138.0 138
  781.27045 92.0 92
  782.27814 27.0 27
  783.2915 28.0 28
  905.46838 143.0 143
  907.48889 28.0 28
  935.48004 33.0 33
  936.41248 28.0 28
  936.47577 70.0 70
  936.50793 130.0 130
  1067.51855 131.0 131
  1067.57812 52.0 52
  1069.53235 28.0 28
  1071.94299 27.0 27
  1097.51807 30.0 30
  1097.55371 27.0 27
  1097.60071 33.0 33
  1098.57739 43.0 43
  1170.2644 32.0 32
  1229.51123 57.0 57
  1229.58362 238.0 238
  1229.64465 68.0 68
//