MassBank Record: MSBNK-RIKEN-PR310696
ACCESSION: MSBNK-RIKEN-PR310696
RECORD_TITLE: Solanidine (not validated); 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-2
CH$NAME: Solanidine (not validated)
CH$COMPOUND_CLASS: Steroidal saponins
CH$FORMULA: C27H43NO
CH$EXACT_MASS: 397.647
CH$SMILES: OC6CC5=CCC4C(CCC3(C)(C4(CC2N1CC(C)CCC1C(C)C23)))C5(C)CC6
CH$IUPAC: InChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3
CH$LINK: INCHIKEY
JVKYZPBMZPJNAJ-UHFFFAOYSA-N
AC$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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.99
AC$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$FOCUSED_ION: PRECURSOR_M/Z 398.3409
PK$SPLASH: splash10-0002-0009000000-fddcc9513dab17f4dd85
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
58.06453 19.0 2
95.08764 24.0 2
98.0899 31.0 2
98.09602 113.0 9
98.10225 19.0 2
113.3894 18.0 1
126.12207 18.0 1
126.12998 23.0 2
129.06754 23.0 2
145.55168 18.0 1
147.11163 20.0 2
157.10185 21.0 2
158.03412 20.0 2
171.11151 24.0 2
175.11008 29.0 2
175.14301 22.0 2
182.27455 17.0 1
186.14607 20.0 2
195.12138 17.0 1
197.13171 24.0 2
198.74251 21.0 2
209.12276 41.0 3
214.15823 17.0 1
221.7345 20.0 2
230.38245 38.0 3
230.41328 17.0 1
231.66463 18.0 1
240.23663 20.0 2
245.87823 24.0 2
290.18411 26.0 2
328.26001 30.0 2
339.28796 17.0 1
381.90781 19.0 2
383.28073 17.0 1
383.3074 48.0 4
396.28653 30.0 2
396.33154 20.0 2
396.3501 37.0 3
397.32196 58.0 5
397.3353 103.0 8
397.51981 25.0 2
397.88229 18.0 1
397.9201 17.0 1
398.25348 21.0 2
398.27216 41.0 3
398.29144 146.0 12
398.3082 132.0 11
398.3403 12395.0 999
398.38419 59.0 5
398.40692 18.0 1
//
system version 2.2.8-SNAPSHOT