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MassBank Record: MSBNK-RIKEN-PR300603

N-Acetylsolasodine; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN-PR300603
RECORD_TITLE: N-Acetylsolasodine; 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$NAME: N-Acetylsolasodine
CH$COMPOUND_CLASS: Spirosolanes and derivatives
CH$FORMULA: C29H45NO3
CH$EXACT_MASS: 455.683
CH$SMILES: CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)CN1C(C)=O
CH$IUPAC: InChI=1S/C29H45NO3/c1-17-8-13-29(30(16-17)19(3)31)18(2)26-25(33-29)15-24-22-7-6-20-14-21(32)9-11-27(20,4)23(22)10-12-28(24,26)5/h6,17-18,21-26,32H,7-16H2,1-5H3
CH$LINK: INCHIKEY JXAZKNVJWYDQJY-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 7.362
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 456.3472208

PK$SPLASH: splash10-0a4i-0680900000-407529f490e6579d189c
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  109.10587 32.0 32
  112.11516 58.0 58
  114.08917 223.0 223
  119.08505 49.0 49
  131.09171 32.0 32
  144.14171 40.0 40
  157.10013 37.0 37
  157.1114 46.0 46
  159.11958 57.0 57
  159.12454 31.0 31
  163.11038 37.0 37
  166.01106 43.0 43
  169.10223 45.0 45
  175.11256 49.0 49
  186.14015 31.0 31
  189.16534 61.0 61
  197.11923 28.0 28
  242.17317 32.0 32
  253.19208 436.0 436
  253.21539 32.0 32
  254.19917 57.0 57
  254.21608 41.0 41
  255.20967 29.0 29
  271.2056 389.0 389
  272.21933 31.0 31
  332.78973 48.0 48
  422.32584 35.0 35
  456.32025 137.0 137
  456.34497 1000.0 999
//

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