ACCESSION: MSBNK-RIKEN-PR308547
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$SMILES: CC1C2C(OC11CCC(C)CO1)C(O)C1C3CCC4CC(OC5OC(CO)C(OC6OC(CO)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(O)C5O)C(O)CC4(C)C3CCC21C
CH$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 NEGATIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 6.9815
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 1227.56515054783

PK$SPLASH: splash10-0zfs-8530006409-022cfa06cc67b8755dc4
PK$NUM_PEAK: 143
PK$PEAK: m/z int. rel.int.
  71.01375 10.0 10
  87.00852 61.0 61
  87.76777 12.0 12
  89.02048 19.0 19
  89.02343 54.0 54
  90.02532 45.0 45
  97.0243 24.0 24
  101.02343 17.0 17
  101.02793 20.0 20
  106.39121 11.0 11
  113.022 116.0 116
  113.0303 46.0 46
  114.0309 20.0 20
  115.02728 20.0 20
  115.03735 12.0 12
  119.03367 35.0 35
  125.02145 63.0 63
  131.03346 32.0 32
  133.02451 11.0 11
  135.0426 15.0 15
  139.6442 11.0 11
  143.03569 134.0 134
  144.03711 35.0 35
  149.04889 12.0 12
  161.02444 13.0 13
  161.04488 151.0 151
  163.04189 14.0 14
  179.05797 76.0 76
  180.06233 15.0 15
  181.05426 24.0 24
  190.71237 10.0 10
  195.07053 11.0 11
  203.06021 11.0 11
  209.04721 13.0 13
  214.03789 14.0 14
  221.034 22.0 22
  225.95482 12.0 12
  245.06496 25.0 25
  245.07307 20.0 20
  282.78958 11.0 11
  293.0838 12.0 12
  293.09406 17.0 17
  307.06891 11.0 11
  322.97571 15.0 15
  323.1073 56.0 56
  390.29416 17.0 17
  391.28516 15.0 15
  395.10599 14.0 14
  408.10873 10.0 10
  416.88281 17.0 17
  455.61578 11.0 11
  456.93826 11.0 11
  470.15182 13.0 13
  485.14575 11.0 11
  485.16965 11.0 11
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  528.48834 15.0 15
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  592.35834 15.0 15
  609.31378 11.0 11
  609.36407 707.0 706
  609.40131 78.0 78
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  771.40802 292.0 292
  771.43536 87.0 87
  772.39276 50.0 50
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  903.45764 1000.0 999
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  905.49017 94.0 94
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  915.44611 20.0 20
  918.49609 18.0 18
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  935.44714 35.0 35
  935.48285 11.0 11
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  1066.52185 24.0 24
  1067.66968 11.0 11
  1068.5553 15.0 15
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  1095.49292 131.0 131
  1095.53345 517.0 516
  1096.47949 37.0 37
  1096.5199 164.0 164
  1096.55872 93.0 93
  1096.69104 28.0 28
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  1097.526 37.0 37
  1097.56189 58.0 58
  1099.54028 10.0 10
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  1102.18579 16.0 16
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  1227.14978 10.0 10
  1227.5542 288.0 288
  1227.59827 160.0 160
//