MassBank Record: MSBNK-RIKEN-PR308548
ACCESSION: MSBNK-RIKEN-PR308548
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+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 1273.57062985183
PK$SPLASH: splash10-0fb9-5290002105-29fae8e2f60c3ec690e9
PK$NUM_PEAK: 155
PK$PEAK: m/z int. rel.int.
87.01034 6.0 6
89.02482 23.0 23
90.02839 5.0 5
97.02786 6.0 6
101.02049 16.0 16
106.35843 5.0 5
106.96313 6.0 6
113.01642 10.0 10
113.02361 31.0 31
114.03295 6.0 6
115.03706 6.0 6
119.03501 6.0 6
125.02111 60.0 60
125.0307 9.0 9
131.03284 14.0 14
143.02556 10.0 10
143.03453 48.0 48
149.04628 12.0 12
161.04079 70.0 70
161.05318 19.0 19
169.03581 13.0 13
173.0511 6.0 6
179.05342 15.0 15
179.05914 19.0 19
180.05257 6.0 6
181.05019 7.0 7
182.04747 5.0 5
203.05612 13.0 13
207.06203 6.0 6
212.05215 7.0 7
223.0631 6.0 6
236.08499 7.0 7
241.06606 7.0 7
275.07455 17.0 17
323.09964 28.0 28
324.08673 10.0 10
343.66824 11.0 11
398.29861 5.0 5
416.36984 6.0 6
437.11865 10.0 10
452.69705 9.0 9
497.6329 6.0 6
521.60199 9.0 9
523.64661 6.0 6
533.32611 7.0 7
537.33685 5.0 5
538.18353 6.0 6
543.34595 9.0 9
548.80646 8.0 8
570.35376 6.0 6
571.49323 7.0 7
609.35431 147.0 147
609.37396 142.0 142
610.36798 96.0 96
611.36768 19.0 19
612.37854 7.0 7
614.37805 10.0 10
649.27515 8.0 8
660.22308 6.0 6
673.41278 8.0 8
686.68121 7.0 7
705.3667 10.0 10
705.3985 22.0 22
705.44849 5.0 5
717.37091 21.0 21
717.39337 21.0 21
718.39972 6.0 6
757.82501 9.0 9
766.255 10.0 10
771.42017 104.0 104
771.66229 5.0 5
772.35907 10.0 10
772.41418 37.0 37
773.42438 8.0 8
773.45032 7.0 7
774.39911 9.0 9
774.43103 6.0 6
774.89368 6.0 6
775.37292 6.0 6
777.2486 5.0 5
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778.18408 5.0 5
793.08368 8.0 8
805.15106 5.0 5
828.1358 5.0 5
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884.7912 8.0 8
889.7066 6.0 6
903.43481 158.0 158
903.45972 493.0 493
903.55499 10.0 10
904.46149 185.0 185
904.50671 15.0 15
905.43353 40.0 40
905.47137 75.0 75
906.46143 27.0 27
906.49945 7.0 7
907.45941 18.0 18
910.10822 6.0 6
915.47064 10.0 10
933.32916 13.0 13
933.466 10.0 10
934.46649 23.0 23
934.51239 5.0 5
935.4718 5.0 5
936.46674 7.0 7
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999.48169 5.0 5
1020.85931 6.0 6
1047.48206 12.0 12
1047.53064 10.0 10
1049.54736 6.0 6
1050.08496 5.0 5
1065.5144 28.0 28
1066.51672 21.0 21
1066.57288 5.0 5
1067.479 5.0 5
1078.88782 5.0 5
1095.49841 206.0 206
1095.52527 494.0 494
1095.62903 9.0 9
1095.67163 9.0 9
1096.50085 94.0 94
1096.54492 128.0 128
1096.5896 21.0 21
1097.52722 88.0 88
1097.61938 8.0 8
1098.55872 21.0 21
1098.63062 6.0 6
1099.51575 14.0 14
1100.80896 5.0 5
1101.89941 6.0 6
1102.22632 6.0 6
1102.54456 9.0 9
1139.55725 7.0 7
1155.18347 6.0 6
1164.08716 6.0 6
1185.31519 5.0 5
1227.15503 5.0 5
1227.27563 6.0 6
1227.56226 1000.0 999
1227.66846 20.0 20
1228.47522 5.0 5
1228.56396 408.0 408
1228.60815 128.0 128
1229.01074 6.0 6
1229.56787 203.0 203
1229.62634 34.0 34
1229.71265 5.0 5
1230.5481 10.0 10
1230.60034 30.0 30
1230.7926 5.0 5
1231.54736 10.0 10
1232.55933 5.0 5
1251.39392 6.0 6
//