ACCESSION: MSBNK-RIKEN-PR308399
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 4.9416
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 912.496223504

PK$SPLASH: splash10-0udi-3900000300-60d977a9724db04b6aa4
PK$NUM_PEAK: 141
PK$PEAK: m/z int. rel.int.
  53.47845 7.0 7
  57.00037 9.0 9
  57.65439 7.0 7
  58.00688 11.0 11
  59.01275 213.0 213
  60.34792 5.0 5
  67.61443 11.0 11
  71.01251 162.0 162
  72.01801 5.0 5
  72.99085 12.0 12
  73.01711 6.0 6
  73.02789 37.0 37
  81.7828 7.0 7
  83.01418 28.0 28
  85.02703 41.0 41
  85.03376 19.0 19
  87.00765 8.0 8
  87.69342 6.0 6
  89.02349 925.0 924
  89.05157 6.0 6
  89.94811 5.0 5
  90.02454 6.0 6
  90.02973 5.0 5
  95.0125 17.0 17
  97.02673 23.0 23
  99.00906 29.0 29
  101.02357 1000.0 999
  101.82675 6.0 6
  102.02542 55.0 55
  103.03945 286.0 286
  103.05618 7.0 7
  104.03812 11.0 11
  104.04621 7.0 7
  104.67839 8.0 8
  107.03402 13.0 13
  109.02785 11.0 11
  112.0177 8.0 8
  112.80161 7.0 7
  113.02341 461.0 461
  113.03941 5.0 5
  114.02975 24.0 24
  114.65409 6.0 6
  115.0378 34.0 34
  119.03388 770.0 769
  119.16135 5.0 5
  120.03864 27.0 27
  125.01991 35.0 35
  125.02736 44.0 44
  127.03989 6.0 6
  131.01993 13.0 13
  131.03215 96.0 96
  131.03937 54.0 54
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  133.05348 8.0 8
  142.64862 8.0 8
  142.97688 6.0 6
  143.03377 530.0 529
  144.03798 52.0 52
  145.04965 51.0 51
  145.06036 9.0 9
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  149.04401 64.0 64
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  161.79045 6.0 6
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  163.06122 367.0 367
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  562.72498 6.0 6
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  704.68219 9.0 9
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  705.98199 9.0 9
  706.42096 32.0 32
  706.45154 65.0 65
  707.44537 31.0 31
  708.46802 20.0 20
  720.44409 14.0 14
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//