ACCESSION: MSBNK-RIKEN-PR301295
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$SPLASH: splash10-052b-2920000000-aab086edb83fdf0431c4
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  58.06857 613.0 612
  58.64455 107.0 107
  73.07614 119.0 119
  90.0473 107.0 107
  92.04554 107.0 107
  92.05886 143.0 143
  93.05573 101.0 101
  101.06873 232.0 232
  102.03223 137.0 137
  103.06037 113.0 113
  104.04727 220.0 220
  104.0535 113.0 113
  105.05562 125.0 125
  108.04707 161.0 161
  108.08237 268.0 268
  112.36541 119.0 119
  115.05219 208.0 208
  115.06098 131.0 131
  116.04413 119.0 119
  117.05145 173.0 173
  117.06022 119.0 119
  123.062 131.0 131
  132.04192 149.0 149
  134.04564 125.0 125
  146.05 107.0 107
  146.06511 375.0 375
  146.07532 113.0 113
  147.06145 250.0 250
  157.07262 143.0 143
  160.07181 476.0 476
  160.08485 190.0 190
  248.14194 1000.0 999
//