ACCESSION: MSBNK-RIKEN-PR300642
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$SPLASH: splash10-0ab9-0890700000-6fd95efa0604a6245c22
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  79.05894 40.0 40
  93.02205 20.0 20
  105.07144 37.0 37
  107.08566 31.0 31
  109.10433 21.0 21
  112.10645 32.0 32
  112.11244 30.0 30
  114.08773 211.0 211
  114.09789 26.0 26
  131.08881 37.0 37
  141.5752 39.0 39
  142.07982 22.0 22
  145.09535 26.0 26
  145.10562 48.0 48
  157.10028 48.0 48
  157.10716 59.0 59
  158.11011 69.0 69
  159.11673 115.0 115
  160.11108 28.0 28
  163.61537 22.0 22
  171.10458 23.0 23
  171.11722 26.0 26
  172.1176 29.0 29
  175.106 42.0 42
  183.11684 38.0 38
  186.14748 26.0 26
  186.16002 27.0 27
  190.22176 36.0 36
  195.12517 34.0 34
  203.14244 22.0 22
  209.13429 19.0 19
  211.12897 22.0 22
  211.14389 22.0 22
  211.15179 26.0 26
  223.15517 43.0 43
  224.15416 20.0 20
  225.16121 48.0 48
  253.1933 311.0 311
  253.20267 107.0 107
  271.2063 608.0 607
  272.20932 81.0 81
  378.31354 53.0 53
  395.29297 26.0 26
  456.30447 28.0 28
  456.35324 1000.0 999
  456.40952 19.0 19
//