ACCESSION: MSBNK-RIKEN-PR305205
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$SPLASH: splash10-0gb9-0000000970-34b52160e3a6fab92f94
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  71.0138 6.0 6
  73.02911 5.0 5
  89.02525 27.0 27
  101.02389 19.0 19
  119.03404 31.0 31
  119.03841 11.0 11
  143.03651 21.0 21
  149.04247 5.0 5
  159.02861 6.0 6
  161.04787 34.0 34
  163.06009 15.0 15
  164.06189 6.0 6
  179.05402 17.0 17
  205.07262 8.0 8
  247.07973 5.0 5
  466.84659 6.0 6
  492.36374 5.0 5
  535.68768 5.0 5
  558.36578 10.0 10
  558.3905 21.0 21
  559.37091 10.0 10
  559.39288 9.0 9
  704.43683 1000.0 999
  704.49518 9.0 9
  705.43994 411.0 411
  706.44263 91.0 91
  707.44366 12.0 12
  720.4317 43.0 43
  720.46283 6.0 6
  721.44971 9.0 9
  722.43542 6.0 6
  866.48859 800.0 799
  866.56006 12.0 12
  867.49481 417.0 417
  867.56281 8.0 8
  868.49615 93.0 93
  868.52441 35.0 35
  869.51025 15.0 15
//