ACCESSION: MSBNK-RIKEN-PR301254
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$SPLASH: splash10-001i-0190000000-e2f1e54a5dd961b6e4eb
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  89.03916 8.0 8
  91.0584 17.0 17
  96.97018 21.0 21
  115.05511 8.0 8
  139.03984 9.0 9
  140.06363 10.0 10
  150.04817 20.0 20
  151.04108 9.0 9
  151.06113 11.0 11
  152.04858 11.0 11
  152.05611 17.0 17
  152.06805 10.0 10
  153.05573 12.0 12
  154.06367 9.0 9
  154.83539 12.0 12
  162.04361 8.0 8
  166.05934 8.0 8
  166.0681 13.0 13
  167.07556 19.0 19
  175.04976 11.0 11
  175.16414 13.0 13
  176.0623 73.0 73
  176.07852 13.0 13
  177.06358 44.0 44
  177.07951 35.0 35
  178.06726 43.0 43
  178.0831 13.0 13
  179.0799 16.0 16
  190.05966 16.0 16
  190.07077 12.0 12
  190.07971 13.0 13
  191.0764 12.0 12
  192.21342 9.0 9
  201.056 19.0 19
  202.05037 8.0 8
  202.0601 23.0 23
  202.07193 24.0 24
  202.08452 10.0 10
  203.058 8.0 8
  203.07655 157.0 157
  203.69485 11.0 11
  204.05486 8.0 8
  204.07208 109.0 109
  204.08339 440.0 440
  205.08498 108.0 108
  205.10056 11.0 11
  206.08899 9.0 9
  206.09973 12.0 12
  216.07753 10.0 10
  216.0864 12.0 12
  217.06755 18.0 18
  217.09109 21.0 21
  217.10458 49.0 49
  218.09416 29.0 29
  219.09851 11.0 11
  227.07307 11.0 11
  228.07767 12.0 12
  228.08835 21.0 21
  229.06827 57.0 57
  229.08032 70.0 70
  229.09372 13.0 13
  230.08388 141.0 141
  231.04558 11.0 11
  231.06306 14.0 14
  231.09268 1000.0 999
  232.09279 142.0 142
  232.10321 162.0 162
  233.09695 14.0 14
  233.10925 8.0 8
  234.101 8.0 8
  245.09987 120.0 120
  245.11214 60.0 60
  246.10826 49.0 49
  247.12071 12.0 12
//