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MassBank Record: MSBNK-RIKEN-PR305196

alpha-Solanine; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR305196
RECORD_TITLE: alpha-Solanine; 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$NAME: alpha-Solanine
CH$COMPOUND_CLASS: Steroidal saponins
CH$FORMULA: C45H73NO15
CH$EXACT_MASS: 868.071
CH$SMILES: CC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3
CH$LINK: INCHIKEY ZGVSETXHNHBTRK-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 4.95765
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 912.49622355183

PK$SPLASH: splash10-0udr-3900000100-4196bc4e6c10838fc177
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  59.01242 77.0 77
  68.64004 11.0 11
  70.46308 13.0 13
  70.88464 11.0 11
  71.0137 179.0 179
  72.01342 12.0 12
  73.03141 28.0 28
  83.01351 26.0 26
  85.02715 84.0 84
  86.03311 18.0 18
  87.00831 24.0 24
  87.03735 14.0 14
  89.02351 822.0 821
  89.29588 11.0 11
  90.87346 11.0 11
  91.03072 11.0 11
  95.01462 28.0 28
  97.02847 12.0 12
  99.00911 12.0 12
  101.02418 1000.0 999
  102.02285 12.0 12
  102.03252 16.0 16
  103.02292 14.0 14
  103.03992 216.0 216
  103.07328 11.0 11
  105.04374 12.0 12
  112.01427 12.0 12
  113.02383 496.0 496
  114.02797 42.0 42
  115.03865 14.0 14
  115.04899 14.0 14
  119.03496 616.0 615
  121.04192 12.0 12
  125.0241 87.0 87
  127.03313 12.0 12
  127.0419 32.0 32
  131.03496 207.0 207
  131.53964 11.0 11
  139.03903 14.0 14
  143.03448 412.0 412
  144.03323 12.0 12
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  149.04369 25.0 25
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  159.03069 24.0 24
  161.03642 24.0 24
  161.05141 68.0 68
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  162.05161 16.0 16
  163.06131 208.0 208
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  179.05618 113.0 113
  180.05458 15.0 15
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  181.06929 11.0 11
  205.06819 282.0 282
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  247.03107 16.0 16
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  291.09061 14.0 14
  291.10617 11.0 11
  295.09341 15.0 15
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  331.47696 12.0 12
  439.80365 15.0 15
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  553.9696 12.0 12
  558.15961 12.0 12
  558.375 70.0 70
  558.39716 58.0 58
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  559.40833 32.0 32
  561.30414 11.0 11
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  704.41815 79.0 79
  704.44757 228.0 228
  705.42542 24.0 24
  705.45319 112.0 112
  706.41492 12.0 12
  706.44482 11.0 11
  706.46796 12.0 12
  707.43274 15.0 15
  720.43048 16.0 16
  722.46899 15.0 15
  867.4859 11.0 11
//

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