ACCESSION: MSBNK-RIKEN-PR310422
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: Annotation level-1

CH$NAME: Digitonin
CH$COMPOUND_CLASS: Steroidal saponins
CH$FORMULA: C₅₆H₉₂O₂₉
CH$EXACT_MASS: 1229.323
CH$SMILES: CC1C2C(OC11CCC(C)CO1)C(O)C1C3CCC4CC(OC5OC(CO)C(OC6OC(CO)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(O)C5O)C(O)CC4(C)C3CCC21C
CH$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
CH$LINK: INCHIKEY UVYVLBIGDKGWPX-UHFFFAOYSA-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 6.99
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 1229.5797

PK$SPLASH: splash10-002b-1142903201-1be8026c7f44fbe4f352
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  108.08304 18.0 30
  133.04485 17.0 28
  163.06111 114.0 189
  163.07297 16.0 27
  165.1255 21.0 35
  241.07034 16.0 27
  277.09656 16.0 27
  278.03036 16.0 27
  289.09149 16.0 27
  289.23389 20.0 33
  295.05774 16.0 27
  295.08218 19.0 32
  295.10342 288.0 479
  295.12183 58.0 96
  296.09683 42.0 70
  307.08658 16.0 27
  325.11237 314.0 522
  326.10947 17.0 28
  327.11493 20.0 33
  327.12994 19.0 32
  377.28851 16.0 27
  396.29108 17.0 28
  413.31903 17.0 28
  414.31808 16.0 27
  426.32901 17.0 28
  431.31369 312.0 519
  431.33212 57.0 95
  432.31155 82.0 136
  432.32864 34.0 57
  432.51181 20.0 33
  449.33081 601.0 999
  450.31985 77.0 128
  450.35434 55.0 91
  451.30881 20.0 33
  457.15176 103.0 171
  457.17685 61.0 101
  458.16473 16.0 27
  487.17468 50.0 83
  488.17136 16.0 27
  489.16949 18.0 30
  502.26495 23.0 38
  532.72546 23.0 38
  557.36145 34.0 57
  559.30414 17.0 28
  575.34412 17.0 28
  581.37274 16.0 27
  611.34216 42.0 70
  611.38086 308.0 512
  612.37231 62.0 103
  619.17065 16.0 27
  619.19617 32.0 53
  619.22186 69.0 115
  620.21387 53.0 88
  621.24078 23.0 38
  649.19946 20.0 33
  743.41833 37.0 62
  743.45465 20.0 33
  773.4129 39.0 65
  774.43896 47.0 78
  774.4566 16.0 27
  775.44531 36.0 60
  775.47241 20.0 33
  781.22662 83.0 138
  781.27045 55.0 91
  782.27814 16.0 27
  783.2915 17.0 28
  905.46838 86.0 143
  907.48889 17.0 28
  935.48004 20.0 33
  936.41248 17.0 28
  936.47577 42.0 70
  936.50793 78.0 130
  1067.51855 79.0 131
  1067.57812 31.0 52
  1069.53235 17.0 28
  1071.94299 16.0 27
  1097.51807 18.0 30
  1097.55371 16.0 27
  1097.60071 20.0 33
  1098.57739 26.0 43
  1170.2644 19.0 32
  1229.51123 34.0 57
  1229.58362 143.0 238
  1229.64465 41.0 68
//