ACCESSION: MSBNK-RIKEN-PR300059
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: registered in RIKEN PlaSMA

CH$NAME: Sempervirine
CH$COMPOUND_CLASS: Beta carbolines
CH$FORMULA: C₁₉H₁₆N₂
CH$EXACT_MASS: 272.351
CH$SMILES: C1CCC2=CC3=C4N=C5C=CC=CC5=C4C=CN3C=C2C1
CH$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 5.229967
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 273.138625

PK$SPLASH: splash10-0a5c-0090000000-26f8328366988725f42a
PK$NUM_PEAK: 149
PK$PEAK: m/z int. rel.int.
  77.04031 6.0 6
  89.03748 10.0 10
  103.05216 20.0 20
  105.05845 6.0 6
  115.05328 50.0 50
  116.04069 6.0 6
  116.049 17.0 17
  117.05806 8.0 8
  125.03515 7.0 7
  126.04653 7.0 7
  127.05131 6.0 6
  128.04298 7.0 7
  128.05437 6.0 6
  129.0518 5.0 5
  129.06367 13.0 13
  132.35567 7.0 7
  140.04976 68.0 68
  140.05569 34.0 34
  141.04257 18.0 18
  142.05003 5.0 5
  150.0524 5.0 5
  154.0661 38.0 38
  154.93681 6.0 6
  166.07185 9.0 9
  166.67155 11.0 11
  167.05359 25.0 25
  167.07385 10.0 10
  168.0602 7.0 7
  168.07027 14.0 14
  169.06459 8.0 8
  174.82181 7.0 7
  179.07094 22.0 22
  181.07671 15.0 15
  182.07712 16.0 16
  182.08836 7.0 7
  183.08917 8.0 8
  189.05563 6.0 6
  189.06779 7.0 7
  190.05685 9.0 9
  190.06613 22.0 22
  190.07373 7.0 7
  191.06956 18.0 18
  192.07265 32.0 32
  192.08498 9.0 9
  193.07756 16.0 16
  200.07285 6.0 6
  201.51337 11.0 11
  202.06587 47.0 47
  203.02711 5.0 5
  203.06247 24.0 24
  204.06033 13.0 13
  204.07469 43.0 43
  204.08417 27.0 27
  204.09891 6.0 6
  205.05971 9.0 9
  205.07059 42.0 42
  205.0793 101.0 101
  205.92355 6.0 6
  206.04341 9.0 9
  206.08392 201.0 201
  207.08824 43.0 43
  214.05746 5.0 5
  214.07002 12.0 12
  215.04865 9.0 9
  215.06557 12.0 12
  215.07552 10.0 10
  215.99602 7.0 7
  216.04535 15.0 15
  216.0722 80.0 80
  217.07254 43.0 43
  217.09282 51.0 51
  218.08913 90.0 90
  219.07973 28.0 28
  219.09332 46.0 46
  219.10878 7.0 7
  220.10199 77.0 77
  227.05592 6.0 6
  227.08287 5.0 5
  228.06386 8.0 8
  228.07843 17.0 17
  228.08849 22.0 22
  229.05234 20.0 20
  229.07681 355.0 355
  229.14822 6.0 6
  229.25273 7.0 7
  229.37212 9.0 9
  230.08438 1000.0 999
  230.17654 6.0 6
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  231.05637 12.0 12
  231.06436 33.0 33
  231.09096 288.0 288
  232.07794 14.0 14
  232.09961 91.0 91
  232.35921 6.0 6
  233.10278 10.0 10
  233.11484 7.0 7
  240.0594 6.0 6
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  242.0334 9.0 9
  242.04807 5.0 5
  242.08138 119.0 119
  242.09801 17.0 17
  243.0455 5.0 5
  243.09193 725.0 724
  243.12091 7.0 7
  244.07411 10.0 10
  244.08923 89.0 89
  244.09804 264.0 264
  245.04008 6.0 6
  245.07896 12.0 12
  245.10614 488.0 488
  246.10028 30.0 30
  246.11452 106.0 106
  246.12415 45.0 45
  247.08928 7.0 7
  247.11163 30.0 30
  250.82626 6.0 6
  253.07059 12.0 12
  253.08476 13.0 13
  255.07213 13.0 13
  255.09186 169.0 169
  255.11162 9.0 9
  256.06601 10.0 10
  256.10092 901.0 900
  257.06992 10.0 10
  257.10748 723.0 722
  258.07361 6.0 6
  258.11121 102.0 102
  259.11023 15.0 15
  261.1398 8.0 8
  267.07788 6.0 6
  267.10117 9.0 9
  268.08908 10.0 10
  268.10214 41.0 41
  269.07913 19.0 19
  269.10657 168.0 168
  269.11896 84.0 84
  270.00723 5.0 5
  270.11017 51.0 51
  270.12164 49.0 49
  271.07755 12.0 12
  271.09775 11.0 11
  271.12115 441.0 441
  272.10571 6.0 6
  272.12997 162.0 162
  272.17154 6.0 6
  273.10226 6.0 6
  273.14044 203.0 203
//