ACCESSION: MSBNK-RIKEN-PR308350
RECORD_TITLE: Licoricesaponin H2; 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$NAME: Licoricesaponin H2
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₄₂H₆₂O₁₆
CH$EXACT_MASS: 822.942
CH$SMILES: CC1(C)C(CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O)OC1OC(C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)
CH$LINK: INCHIKEY LPLVUJXQOOQHMX-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 7.035967
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 821.39650944783

PK$SPLASH: splash10-0ikc-2902000000-a3cf22a2f54ab19a73f6
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
  57.03173 13.0 13
  59.0109 28.0 28
  59.0141 37.0 37
  60.78968 5.0 5
  71.01219 74.0 74
  72.99319 90.0 90
  73.03022 17.0 17
  75.00772 117.0 117
  76.00966 5.0 5
  85.02846 149.0 149
  85.04346 5.0 5
  87.00939 54.0 54
  89.02404 65.0 65
  90.02608 6.0 6
  95.01314 40.0 40
  99.00951 112.0 112
  101.02406 63.0 63
  103.00291 190.0 190
  103.0359 11.0 11
  104.00613 13.0 13
  113.02392 1000.0 999
  114.02442 15.0 15
  114.03065 27.0 27
  115.00253 58.0 58
  117.01053 10.0 10
  117.01949 65.0 65
  119.03519 8.0 8
  128.04269 6.0 6
  129.01938 26.0 26
  131.03464 120.0 120
  132.0401 14.0 14
  133.01355 76.0 76
  139.01112 8.0 8
  141.01295 9.0 9
  141.02292 8.0 8
  149.04642 43.0 43
  157.01364 96.0 96
  159.02437 15.0 15
  163.02066 16.0 16
  163.03082 6.0 6
  174.93877 8.0 8
  175.02486 301.0 301
  175.39435 6.0 6
  176.03229 12.0 12
  181.00568 6.0 6
  190.14458 5.0 5
  193.03464 621.0 620
  194.03938 48.0 48
  195.04378 7.0 7
  235.04391 40.0 40
  242.02902 6.0 6
  261.05344 7.0 7
  261.0643 9.0 9
  263.04605 7.0 7
  275.03009 7.0 7
  276.04309 5.0 5
  276.05179 5.0 5
  289.05557 82.0 82
  289.67633 8.0 8
  290.06586 13.0 13
  291.04504 12.0 12
  305.05246 8.0 8
  333.04593 17.0 17
  333.05899 14.0 14
  351.05569 589.0 588
  352.06552 78.0 78
  423.349 5.0 5
  425.32748 29.0 29
  425.34848 26.0 26
  426.32962 10.0 10
  467.32108 9.0 9
  467.36029 8.0 8
  468.3699 5.0 5
  469.33026 15.0 15
  479.35138 7.0 7
  538.36481 8.0 8
  540.3606 7.0 7
  540.38025 13.0 13
  540.40167 6.0 6
  541.37378 12.0 12
  562.18384 8.0 8
  569.35565 6.0 6
  577.14099 5.0 5
  583.35852 44.0 44
  583.38995 9.0 9
  584.35046 9.0 9
  584.38159 13.0 13
  627.34686 15.0 15
  645.35718 35.0 35
  645.38226 10.0 10
  647.38611 7.0 7
  687.39868 8.0 8
  688.36926 7.0 7
  759.38794 9.0 9
  759.41144 8.0 8
  777.42078 18.0 18
  778.42773 8.0 8
  821.39838 50.0 50
  821.4436 12.0 12
//