ACCESSION: MSBNK-RIKEN-PR301279
RECORD_TITLE: 12-Cytisineacetamide; 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$NAME: 12-Cytisineacetamide
CH$COMPOUND_CLASS: Cytisine and derivatives
CH$FORMULA: C₁₃H₁₇N₃O₂
CH$EXACT_MASS: 247.298
CH$SMILES: OC(=N)CN1C[C@H]2C[C@@H](C1)C1=CC=CC(=O)N1C2
CH$IUPAC: InChI=1S/C13H17N3O2/c14-12(17)8-15-5-9-4-10(7-15)11-2-1-3-13(18)16(11)6-9/h1-3,9-10H,4-8H2,(H2,14,17)/t9-,10+/m1/s1
CH$LINK: INCHIKEY MRVHCCZFXHOQOT-ZJUUUORDSA-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 2.17865
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 248.1393533

PK$SPLASH: splash10-00kb-1930000000-547a78c00f388c64908f
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  58.06303 215.0 215
  58.07139 121.0 121
  77.04222 121.0 121
  94.06425 181.0 181
  101.07219 134.0 134
  103.05548 134.0 134
  104.04665 141.0 141
  104.05759 148.0 148
  105.05814 168.0 168
  108.08347 356.0 356
  111.06942 121.0 121
  115.04733 134.0 134
  116.05244 430.0 430
  117.0585 658.0 657
  118.05976 121.0 121
  118.07361 275.0 275
  122.05791 161.0 161
  141.04955 121.0 121
  146.04745 181.0 181
  146.06038 396.0 396
  147.06821 114.0 114
  148.0773 268.0 268
  159.07089 128.0 128
  161.07443 114.0 114
  164.09384 195.0 195
  187.08083 201.0 201
  188.09134 134.0 134
  248.09334 121.0 121
  248.13039 517.0 516
  248.14081 1000.0 999
//