ACCESSION: MSBNK-RIKEN-PR308982
RECORD_TITLE: alpha-Chaconine; 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$NAME: alpha-Chaconine
CH$COMPOUND_CLASS: Steroidal saponins
CH$FORMULA: C₄₅H₇₃NO₁₄
CH$EXACT_MASS: 852.072
CH$SMILES: OCC9OC(OC6CC5=CCC4C(CCC3(C)(C4(CC2N1CC(C)CCC1C(C)C23)))C5(C)CC6)C(OC7OC(C)C(O)C(O)C7(O))C(O)C9(OC8OC(C)C(O)C(O)C8(O))
CH$IUPAC: InChI=1S/C45H73NO14/c1-19-7-10-28-20(2)31-29(46(28)17-19)16-27-25-9-8-23-15-24(11-13-44(23,5)26(25)12-14-45(27,31)6)57-43-40(60-42-37(53)35(51)33(49)22(4)56-42)38(54)39(30(18-47)58-43)59-41-36(52)34(50)32(48)21(3)55-41/h8,19-22,24-43,47-54H,7,9-18H2,1-6H3
CH$LINK: INCHIKEY TYNQWWGVEGFKRU-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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 5.01
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 896.50131

PK$SPLASH: splash10-0udi-0000000190-c2dc864fa7cdf3e98eba
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  50.34927 18.0 2
  59.01133 18.0 2
  73.03096 25.0 3
  85.03304 20.0 2
  89.02292 247.0 26
  96.6858 26.0 3
  101.02036 18.0 2
  101.02702 30.0 3
  103.03811 25.0 3
  103.04348 53.0 6
  109.03012 22.0 2
  109.61904 19.0 2
  113.02088 40.0 4
  113.02774 45.0 5
  114.0315 29.0 3
  115.03955 19.0 2
  119.03351 249.0 27
  120.03821 20.0 2
  120.04924 22.0 2
  131.03464 66.0 7
  141.81516 22.0 2
  143.03311 146.0 16
  143.0392 54.0 6
  144.10675 20.0 2
  149.05217 44.0 5
  161.04689 92.0 10
  163.0546 135.0 14
  163.06157 349.0 37
  164.05817 31.0 3
  164.06834 24.0 3
  173.24831 19.0 2
  179.05356 132.0 14
  180.05911 26.0 3
  181.06418 21.0 2
  203.05215 20.0 2
  205.06796 51.0 5
  205.07585 42.0 4
  206.07344 22.0 2
  247.07883 145.0 16
  259.77979 28.0 3
  289.09271 29.0 3
  289.10324 31.0 3
  290.0965 23.0 2
  309.12314 19.0 2
  327.96735 27.0 3
  330.60452 26.0 3
  349.14948 21.0 2
  361.2168 23.0 2
  361.74207 34.0 4
  370.78549 20.0 2
  406.52759 21.0 2
  409.92007 27.0 3
  424.93158 18.0 2
  425.92502 27.0 3
  427.78107 21.0 2
  441.41891 18.0 2
  451.56403 18.0 2
  453.707 24.0 3
  468.62698 20.0 2
  487.5802 20.0 2
  492.31833 24.0 3
  492.34314 37.0 4
  521.45099 18.0 2
  558.38727 57.0 6
  559.41205 20.0 2
  560.38007 27.0 3
  563.70496 21.0 2
  567.24622 27.0 3
  575.25885 47.0 5
  583.86707 20.0 2
  655.61554 35.0 4
  659.12958 26.0 3
  662.27954 23.0 2
  695.2569 25.0 3
  704.43994 1368.0 146
  705.21545 18.0 2
  705.43591 750.0 80
  706.43597 41.0 4
  706.48712 34.0 4
  707.46967 63.0 7
  709.24365 18.0 2
  709.5517 35.0 4
  732.05347 34.0 4
  793.95807 22.0 2
  849.43903 20.0 2
  850.49451 9332.0 999
  850.63489 18.0 2
  851.35364 19.0 2
  851.50012 4827.0 517
  852.44354 18.0 2
  852.48792 662.0 71
  852.51367 626.0 67
  853.50763 212.0 23
  853.5481 42.0 4
  854.47528 26.0 3
  854.52002 47.0 5
  883.01923 23.0 2
  896.50165 2995.0 321
  896.58313 18.0 2
  896.67072 21.0 2
//