ACCESSION: MSBNK-RIKEN-PR304416
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$SPLASH: splash10-03ea-1931700000-0a06a21a56f7449f9b34
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  73.02266 22.0 22
  85.02956 63.0 63
  91.03722 118.0 118
  91.07779 20.0 20
  92.35786 17.0 17
  97.02751 23.0 23
  103.03926 21.0 21
  111.08306 20.0 20
  115.03552 96.0 96
  115.04136 54.0 54
  126.10852 20.0 20
  127.03804 106.0 106
  133.0459 20.0 20
  133.05226 17.0 17
  133.07117 17.0 17
  136.36409 27.0 27
  142.00711 17.0 17
  145.04802 251.0 251
  146.05919 29.0 29
  163.05974 1000.0 999
  165.05919 17.0 17
  167.11333 24.0 24
  177.16116 17.0 17
  213.16237 30.0 30
  223.05913 17.0 17
  231.17532 17.0 17
  241.0479 18.0 18
  241.07744 59.0 59
  249.18333 36.0 36
  252.18167 25.0 25
  259.08133 49.0 49
  260.65869 17.0 17
  270.19254 33.0 33
  271.08167 20.0 20
  277.08002 20.0 20
  277.08865 20.0 20
  281.19623 20.0 20
  287.19598 36.0 36
  289.0925 17.0 17
  289.22479 17.0 17
  295.09409 37.0 37
  296.09427 47.0 47
  296.10852 48.0 48
  299.18201 21.0 21
  317.24634 17.0 17
  317.25717 21.0 21
  317.26837 17.0 17
  325.10397 39.0 39
  325.12219 98.0 98
  326.11331 17.0 17
  327.26712 17.0 17
  395.29758 22.0 22
  396.30109 21.0 21
  413.30075 60.0 60
  413.31329 65.0 65
  414.3092 37.0 37
  415.315 38.0 38
  431.27731 22.0 22
  431.30875 480.0 480
  431.3317 77.0 77
  432.32364 135.0 135
  433.30814 18.0 18
  434.33981 18.0 18
  449.28543 18.0 18
  449.3255 410.0 410
  450.33243 62.0 62
  451.33066 38.0 38
  557.36121 17.0 17
  575.32996 17.0 17
  611.38342 17.0 17
  611.39856 21.0 21
  767.09711 25.0 25
  1116.67944 17.0 17
//