ACCESSION: MSBNK-RIKEN-PR310512
RECORD_TITLE: Sempervirine; 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$NAME: Sempervirine
CH$COMPOUND_CLASS: Carbolines
CH$FORMULA: C₁₉H₁₆N₂
CH$EXACT_MASS: 272.351
CH$SMILES: C1CCC2=C[N+]3=C(C=C2C1)C1=C(C=C3)C2=C([N-]1)C=CC=C2
CH$IUPAC: InChI=1S/C19H16N2/c1-2-6-14-12-21-10-9-16-15-7-3-4-8-17(15)20-19(16)18(21)11-13(14)5-1/h3-4,7-12H,1-2,5-6H2
CH$LINK: INCHIKEY UQVUEULZDJRMJR-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 5.23
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 273.13862

PK$SPLASH: splash10-00di-0090000000-7150b0f58f08ab768d7c
PK$NUM_PEAK: 159
PK$PEAK: m/z int. rel.int.
  115.04733 38.0 1
  119.08221 29.0 0
  136.2084 34.0 1
  138.92445 35.0 1
  140.04613 33.0 1
  140.05557 24.0 0
  152.11235 17.0 0
  154.06635 23.0 0
  158.04327 20.0 0
  158.72426 33.0 1
  159.88873 19.0 0
  160.60295 18.0 0
  165.06454 20.0 0
  167.05736 79.0 1
  167.06483 25.0 0
  167.97647 34.0 1
  168.06113 36.0 1
  168.21452 30.0 0
  170.53485 18.0 0
  172.00061 35.0 1
  172.89868 33.0 1
  175.26418 26.0 0
  176.0661 27.0 0
  177.32971 18.0 0
  181.04941 21.0 0
  181.06493 45.0 1
  181.07741 38.0 1
  181.08694 20.0 0
  182.07623 34.0 1
  182.08437 61.0 1
  183.08357 17.0 0
  184.74487 21.0 0
  184.76161 18.0 0
  186.1893 19.0 0
  188.15717 30.0 0
  192.01343 20.0 0
  193.07957 25.0 0
  194.57837 48.0 1
  195.09885 18.0 0
  196.10136 19.0 0
  202.07773 17.0 0
  202.56224 30.0 0
  204.07793 23.0 0
  204.08508 80.0 1
  205.07155 112.0 2
  205.08907 28.0 0
  206.08261 359.0 6
  207.09099 49.0 1
  213.05708 30.0 0
  214.68948 43.0 1
  217.05037 25.0 0
  217.06709 25.0 0
  217.07651 22.0 0
  218.09695 194.0 3
  219.08478 38.0 1
  219.09398 62.0 1
  222.90506 24.0 0
  229.06151 22.0 0
  229.07324 71.0 1
  229.08083 157.0 2
  230.05965 41.0 1
  230.0831 1357.0 21
  231.04466 39.0 1
  231.07288 19.0 0
  231.09047 509.0 8
  231.12776 18.0 0
  231.6889 17.0 0
  231.70757 17.0 0
  232.08414 53.0 1
  232.09683 397.0 6
  232.10931 96.0 1
  233.10016 76.0 1
  235.49158 29.0 0
  237.04234 32.0 0
  240.8661 31.0 0
  241.08336 27.0 0
  241.09766 23.0 0
  243.08321 287.0 4
  243.0945 604.0 9
  243.20483 20.0 0
  244.07022 19.0 0
  244.0784 25.0 0
  244.09656 272.0 4
  244.11362 64.0 1
  245.07745 51.0 1
  245.10724 2791.0 43
  245.20496 17.0 0
  246.11473 1427.0 22
  246.22195 25.0 0
  246.35242 18.0 0
  247.09912 19.0 0
  247.11273 46.0 1
  247.12695 60.0 1
  247.4106 30.0 0
  247.49487 30.0 0
  248.12946 19.0 0
  248.72087 25.0 0
  250.63371 25.0 0
  250.98155 25.0 0
  252.47943 18.0 0
  255.01184 26.0 0
  255.07918 70.0 1
  255.09506 20.0 0
  255.42065 18.0 0
  256.09921 654.0 10
  256.24292 17.0 0
  256.58035 19.0 0
  257.06451 114.0 2
  257.108 2688.0 42
  257.17578 24.0 0
  257.7908 30.0 0
  258.10208 211.0 3
  258.11688 298.0 5
  259.02664 24.0 0
  259.09537 23.0 0
  259.10764 184.0 3
  259.12088 23.0 0
  259.64417 20.0 0
  259.77655 21.0 0
  260.13055 30.0 0
  260.14621 33.0 1
  260.16006 57.0 1
  261.08154 21.0 0
  266.42444 17.0 0
  267.57098 23.0 0
  268.08035 30.0 0
  268.10229 34.0 1
  269.08969 25.0 0
  269.112 121.0 2
  269.13654 45.0 1
  269.28159 26.0 0
  270.09073 18.0 0
  270.12164 23.0 0
  271.03992 27.0 0
  271.09189 57.0 1
  271.12442 2563.0 40
  271.66934 18.0 0
  271.7511 20.0 0
  271.87839 18.0 0
  271.95645 24.0 0
  272.08203 19.0 0
  272.09943 22.0 0
  272.12924 1044.0 16
  272.19666 22.0 0
  272.33145 30.0 0
  272.37225 20.0 0
  272.53177 21.0 0
  272.61014 48.0 1
  272.73038 20.0 0
  272.96683 22.0 0
  273.03195 38.0 1
  273.06735 176.0 3
  273.09412 379.0 6
  273.13864 64345.0 999
  273.18649 1821.0 28
  273.23489 55.0 1
  273.29205 71.0 1
  273.31635 39.0 1
  273.33667 107.0 2
//