ACCESSION: MSBNK-RIKEN-PR301266
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: registered in RIKEN PlaSMA

CH$NAME: Ellipticine
CH$COMPOUND_CLASS: Carbazoles
CH$FORMULA: C₁₇H₁₄N₂
CH$EXACT_MASS: 246.313
CH$SMILES: CC1=C2NC3=CC=CC=C3C2=C(C)C2=CN=CC=C12
CH$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 4.933183
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 247.1229749

PK$SPLASH: splash10-0f89-0190000000-d7855abc80d235198a91
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  116.04128 6.0 6
  126.02599 6.0 6
  143.07797 7.0 7
  149.03751 6.0 6
  151.04688 6.0 6
  151.05736 36.0 36
  152.06593 6.0 6
  153.0661 8.0 8
  162.95425 8.0 8
  164.05125 13.0 13
  164.06435 10.0 10
  167.06253 6.0 6
  167.07521 13.0 13
  168.63887 15.0 15
  176.05168 6.0 6
  176.06331 60.0 60
  176.07249 11.0 11
  177.05208 7.0 7
  177.06876 23.0 23
  178.06383 10.0 10
  178.07184 8.0 8
  180.07654 8.0 8
  181.08812 7.0 7
  188.06087 6.0 6
  190.06682 20.0 20
  191.06477 9.0 9
  191.0878 7.0 7
  192.08295 8.0 8
  202.0593 21.0 21
  202.06931 26.0 26
  203.07516 157.0 157
  203.60321 9.0 9
  204.01285 12.0 12
  204.03076 9.0 9
  204.06183 15.0 15
  204.08003 481.0 481
  204.45061 8.0 8
  205.08224 44.0 44
  205.09862 6.0 6
  206.09299 8.0 8
  214.06482 8.0 8
  215.05272 8.0 8
  215.06799 18.0 18
  216.04752 8.0 8
  216.07448 20.0 20
  217.07097 24.0 24
  217.08406 20.0 20
  217.09506 25.0 25
  218.09264 6.0 6
  219.09784 9.0 9
  219.15335 9.0 9
  221.21382 7.0 7
  229.06461 14.0 14
  229.07875 82.0 82
  229.09377 7.0 7
  229.47791 6.0 6
  230.04878 19.0 19
  230.07985 34.0 34
  230.08932 49.0 49
  230.12303 9.0 9
  230.83473 6.0 6
  230.98784 8.0 8
  231.03993 10.0 10
  231.05429 10.0 10
  231.09271 1000.0 999
  231.17204 11.0 11
  231.46072 6.0 6
  231.87183 6.0 6
  232.08125 34.0 34
  232.0993 167.0 167
  232.11501 18.0 18
  234.84076 7.0 7
  238.09715 7.0 7
  242.08868 7.0 7
  243.09053 8.0 8
  243.10223 17.0 17
  244.0999 29.0 29
  245.10634 65.0 65
  245.12128 14.0 14
  245.13826 8.0 8
  245.1647 8.0 8
  247.1198 7.0 7
//