ACCESSION: MSBNK-RIKEN-PR301242
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$SPLASH: splash10-001i-0190000000-5d066838603ea8c76920
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  83.063 9.0 9
  91.90381 10.0 10
  102.27557 7.0 7
  103.04888 7.0 7
  104.68593 7.0 7
  128.05165 25.0 25
  141.62349 18.0 18
  151.04918 70.0 70
  151.06387 12.0 12
  152.05453 8.0 8
  154.05193 8.0 8
  156.03551 10.0 10
  164.06253 10.0 10
  165.07181 10.0 10
  166.06242 9.0 9
  175.04149 15.0 15
  175.05878 7.0 7
  176.05542 40.0 40
  176.06387 41.0 41
  177.05539 12.0 12
  177.06447 47.0 47
  177.07352 8.0 8
  178.04967 9.0 9
  178.07207 8.0 8
  178.59622 8.0 8
  179.07539 35.0 35
  180.08379 10.0 10
  188.04626 9.0 9
  189.07394 7.0 7
  189.09065 15.0 15
  190.05069 8.0 8
  190.06111 21.0 21
  191.06839 7.0 7
  193.07103 12.0 12
  201.0582 18.0 18
  202.0582 24.0 24
  202.06555 29.0 29
  202.07561 21.0 21
  203.05948 8.0 8
  203.07149 102.0 102
  203.09174 7.0 7
  204.03201 8.0 8
  204.04274 8.0 8
  204.0744 186.0 186
  204.08324 289.0 289
  204.87892 8.0 8
  205.06314 26.0 26
  205.08484 65.0 65
  205.1022 10.0 10
  206.08932 11.0 11
  216.05911 10.0 10
  216.07249 26.0 26
  217.05759 18.0 18
  217.06836 13.0 13
  217.08383 25.0 25
  218.08018 18.0 18
  218.09189 8.0 8
  219.12283 14.0 14
  227.06186 11.0 11
  227.85667 8.0 8
  229.07037 24.0 24
  229.08075 16.0 16
  230.0347 8.0 8
  230.08078 97.0 97
  231.06689 8.0 8
  231.09132 1000.0 999
  232.09862 255.0 255
  232.2383 8.0 8
  233.09897 16.0 16
  233.1069 19.0 19
  243.09778 12.0 12
  244.09842 23.0 23
  245.09943 23.0 23
  245.11305 24.0 24
  246.10017 7.0 7
  246.10909 8.0 8
  246.12234 11.0 11
  246.13106 12.0 12
  247.07733 7.0 7
  247.11913 31.0 31
  247.12868 15.0 15
//