ACCESSION: MSBNK-RIKEN-PR310511
RECORD_TITLE: Ellipticine; 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$NAME: Ellipticine
CH$COMPOUND_CLASS: Carbolines
CH$FORMULA: C₁₇H₁₄N₂
CH$EXACT_MASS: 246.313
CH$SMILES: CC1=C2C=CN=CC2=C(C)C2=C1NC1=C2C=CC=C1
CH$IUPAC: InChI=1S/C17H14N2/c1-10-14-9-18-8-7-12(14)11(2)17-16(10)13-5-3-4-6-15(13)19-17/h3-9,19H,1-2H3
CH$LINK: INCHIKEY CTSPAMFJBXKSOY-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 4.93
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 247.12297

PK$SPLASH: splash10-0002-0090000000-903c4144370bb063f33c
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  149.27374 17.0 1
  151.06158 36.0 2
  151.85747 19.0 1
  156.99385 29.0 2
  174.04836 20.0 1
  175.04477 19.0 1
  176.0562 30.0 2
  176.06444 19.0 1
  177.0587 18.0 1
  179.07176 20.0 1
  180.07832 25.0 2
  182.33134 21.0 1
  188.32045 19.0 1
  191.06514 19.0 1
  191.07358 39.0 3
  201.05939 32.0 2
  202.06902 54.0 4
  203.44968 18.0 1
  204.0838 456.0 30
  204.92413 23.0 2
  205.07565 18.0 1
  205.08961 60.0 4
  206.09535 32.0 2
  217.05487 18.0 1
  217.06744 20.0 1
  218.10748 36.0 2
  222.11948 17.0 1
  226.51628 33.0 2
  230.0773 32.0 2
  230.08786 76.0 5
  230.11932 19.0 1
  230.46327 23.0 2
  231.09091 1784.0 118
  231.43646 21.0 1
  232.01689 17.0 1
  232.06033 17.0 1
  232.09935 3660.0 241
  232.21637 19.0 1
  233.10384 523.0 35
  234.08788 26.0 2
  234.09798 18.0 1
  234.11156 44.0 3
  243.1017 37.0 2
  244.08832 20.0 1
  245.09752 77.0 5
  245.10799 180.0 12
  245.38155 20.0 1
  246.11545 274.0 18
  246.8649 20.0 1
  247.05879 18.0 1
  247.08409 58.0 4
  247.1228 15142.0 999
  247.15067 71.0 5
  247.16736 40.0 3
//