ACCESSION: MSBNK-RIKEN-PR301275
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$SPLASH: splash10-0udi-1950000000-fd23f68bc7128c1a1bd6
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  58.06586 84.0 84
  58.07235 11.0 11
  59.0724 10.0 10
  70.06363 24.0 24
  70.0713 9.0 9
  73.07676 71.0 71
  74.06567 9.0 9
  74.08427 15.0 15
  79.05662 9.0 9
  82.06538 17.0 17
  85.04624 9.0 9
  91.05245 13.0 13
  94.06594 37.0 37
  94.07359 10.0 10
  95.0699 9.0 9
  95.0786 18.0 18
  101.03294 22.0 22
  101.05357 19.0 19
  101.07198 761.0 760
  102.0658 21.0 21
  102.07431 65.0 65
  103.33572 9.0 9
  104.05342 13.0 13
  105.06884 10.0 10
  108.04485 8.0 8
  108.08249 54.0 54
  109.0875 8.0 8
  115.0556 10.0 10
  117.06289 10.0 10
  117.07178 10.0 10
  118.05968 14.0 14
  121.0507 9.0 9
  122.05828 13.0 13
  122.06588 8.0 8
  123.08737 12.0 12
  130.05293 8.0 8
  130.07126 22.0 22
  132.04634 61.0 61
  132.08139 20.0 20
  133.05067 13.0 13
  134.05539 15.0 15
  134.06444 22.0 22
  135.07272 9.0 9
  139.08614 11.0 11
  142.05556 8.0 8
  144.06989 8.0 8
  144.07904 9.0 9
  146.05618 116.0 116
  146.06512 119.0 119
  146.10837 12.0 12
  147.05644 9.0 9
  147.06384 31.0 31
  148.06633 10.0 10
  148.0739 23.0 23
  151.08418 8.0 8
  153.10281 28.0 28
  154.05215 9.0 9
  154.0629 28.0 28
  158.06364 16.0 16
  160.04759 12.0 12
  160.05756 14.0 14
  160.07733 477.0 477
  161.07648 71.0 71
  162.0697 10.0 10
  162.08728 9.0 9
  162.0948 22.0 22
  171.07178 13.0 13
  172.07666 39.0 39
  174.08502 17.0 17
  175.0835 9.0 9
  187.08707 8.0 8
  200.78419 10.0 10
  203.08574 8.0 8
  203.11928 1000.0 999
  203.14561 10.0 10
  204.11061 17.0 17
  204.12148 78.0 78
  205.12138 17.0 17
  205.13036 24.0 24
  248.10756 9.0 9
  248.14041 227.0 227
//