ACCESSION: MSBNK-RIKEN-PR310538
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: Annotation level-1

CH$NAME: 12-Cytisineacetamide
CH$COMPOUND_CLASS: Amino acids
CH$FORMULA: C₁₃H₁₇N₃O₂
CH$EXACT_MASS: 247.298
CH$SMILES: NC(=O)CN1CC2CC(C1)C1=CC=CC(=O)N1C2
CH$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)
CH$LINK: INCHIKEY MRVHCCZFXHOQOT-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 2.18
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 248.13935

PK$SPLASH: splash10-0002-0190000000-1b867fc5afb1f2e05ac1
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  58.06369 87.0 5
  58.52834 22.0 1
  59.07074 40.0 2
  70.45812 25.0 1
  73.0666 24.0 1
  73.07937 126.0 7
  94.06145 42.0 2
  95.07432 22.0 1
  99.13617 24.0 1
  101.05529 21.0 1
  101.07241 1539.0 85
  101.10664 17.0 1
  102.076 204.0 11
  108.07896 23.0 1
  108.08511 17.0 1
  109.08345 21.0 1
  109.61568 20.0 1
  115.05894 20.0 1
  115.56642 17.0 1
  117.0318 19.0 1
  117.06067 50.0 3
  118.06114 38.0 2
  118.06664 62.0 3
  122.06515 23.0 1
  132.05016 21.0 1
  132.44154 22.0 1
  133.05446 19.0 1
  134.06409 18.0 1
  140.05034 21.0 1
  146.06007 114.0 6
  147.07915 31.0 2
  148.07526 18.0 1
  149.29134 22.0 1
  149.83383 19.0 1
  153.10767 20.0 1
  158.09026 20.0 1
  159.07118 27.0 1
  159.20856 17.0 1
  160.07503 470.0 26
  163.32996 19.0 1
  165.40854 22.0 1
  166.86954 18.0 1
  172.07986 30.0 2
  175.49841 26.0 1
  187.67165 18.0 1
  189.12401 20.0 1
  191.12036 71.0 4
  191.66945 22.0 1
  192.4384 27.0 1
  203.05049 19.0 1
  203.08449 35.0 2
  203.11859 4511.0 248
  203.5818 31.0 2
  204.10429 78.0 4
  204.12294 607.0 33
  204.23521 29.0 2
  204.37463 26.0 1
  205.10246 38.0 2
  205.12285 22.0 1
  206.11458 17.0 1
  206.84464 18.0 1
  215.39178 22.0 1
  218.83167 17.0 1
  228.56931 20.0 1
  233.83981 17.0 1
  247.1546 26.0 1
  248.07483 19.0 1
  248.09096 68.0 4
  248.1398 18156.0 999
  248.18439 257.0 14
//