ACCESSION: MSBNK-RIKEN-PR300040
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$SPLASH: splash10-0a59-0090000000-e75c25a8543e9edd8772
PK$NUM_PEAK: 171
PK$PEAK: m/z int. rel.int.
  77.0249 8.0 8
  79.06274 8.0 8
  80.74364 10.0 10
  98.01844 8.0 8
  105.06849 5.0 5
  115.05556 38.0 38
  116.04802 8.0 8
  116.06293 21.0 21
  128.04874 5.0 5
  128.05568 8.0 8
  139.04636 7.0 7
  139.05406 17.0 17
  140.04921 123.0 123
  140.99652 5.0 5
  141.04713 15.0 15
  143.07219 7.0 7
  148.75562 7.0 7
  151.05511 29.0 29
  153.03398 5.0 5
  153.05501 21.0 21
  154.06238 25.0 25
  154.0681 11.0 11
  156.06795 6.0 6
  163.05844 20.0 20
  164.05219 7.0 7
  165.06697 17.0 17
  166.06642 17.0 17
  167.05655 23.0 23
  167.07205 10.0 10
  168.06239 10.0 10
  168.07248 6.0 6
  170.08282 8.0 8
  172.0304 11.0 11
  176.05852 11.0 11
  177.06389 11.0 11
  178.06757 45.0 45
  179.06726 15.0 15
  179.08044 10.0 10
  179.42361 5.0 5
  180.06322 6.0 6
  180.07991 8.0 8
  181.0733 23.0 23
  181.08972 11.0 11
  182.08279 19.0 19
  189.06322 7.0 7
  189.0735 15.0 15
  190.05186 11.0 11
  190.06 35.0 35
  190.19899 5.0 5
  191.06569 16.0 16
  191.07388 15.0 15
  191.09074 6.0 6
  192.07356 17.0 17
  192.08342 5.0 5
  193.06891 8.0 8
  193.07941 43.0 43
  193.09256 5.0 5
  194.37 5.0 5
  196.08888 5.0 5
  201.06285 10.0 10
  201.83847 10.0 10
  202.04005 6.0 6
  202.06834 22.0 22
  202.97057 9.0 9
  203.06587 28.0 28
  203.08147 12.0 12
  204.05527 6.0 6
  204.07301 48.0 48
  205.06427 34.0 34
  205.078 133.0 133
  206.05426 5.0 5
  206.0858 263.0 263
  207.08621 11.0 11
  207.099 22.0 22
  208.09235 12.0 12
  214.06622 8.0 8
  214.08253 10.0 10
  215.05116 12.0 12
  215.07489 8.0 8
  216.05511 10.0 10
  216.07188 37.0 37
  216.08952 14.0 14
  217.06099 15.0 15
  217.08374 175.0 175
  217.84622 7.0 7
  218.06506 30.0 30
  218.08554 87.0 87
  218.09615 41.0 41
  219.06406 17.0 17
  219.09116 82.0 82
  219.10039 34.0 34
  220.09637 39.0 39
  220.10992 8.0 8
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  228.088 25.0 25
  229.0519 8.0 8
  229.07697 386.0 386
  230.04892 9.0 9
  230.06531 35.0 35
  230.08458 1000.0 999
  231.0296 18.0 18
  231.0713 40.0 40
  231.08937 286.0 286
  232.07857 10.0 10
  232.09515 109.0 109
  232.1205 7.0 7
  233.07521 5.0 5
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  240.08051 8.0 8
  241.07523 6.0 6
  241.08336 19.0 19
  241.09695 26.0 26
  241.48015 6.0 6
  242.05873 11.0 11
  242.08434 113.0 113
  242.10277 15.0 15
  242.11937 17.0 17
  243.09174 798.0 797
  244.05695 13.0 13
  244.0775 13.0 13
  244.09251 182.0 182
  244.10385 214.0 214
  244.13792 5.0 5
  245.06676 14.0 14
  245.0961 115.0 115
  245.10907 297.0 297
  245.13008 8.0 8
  246.08006 13.0 13
  246.09276 23.0 23
  246.11856 173.0 173
  247.11157 50.0 50
  247.13049 12.0 12
  254.04619 12.0 12
  254.08559 6.0 6
  254.1091 15.0 15
  255.05681 5.0 5
  255.09111 322.0 322
  256.09781 967.0 966
  256.64136 8.0 8
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  257.09433 154.0 154
  257.10498 592.0 591
  258.08493 10.0 10
  258.10638 125.0 125
  258.11777 35.0 35
  259.08643 6.0 6
  260.12857 10.0 10
  260.77499 6.0 6
  262.81543 7.0 7
  267.10632 15.0 15
  268.07553 10.0 10
  268.10141 81.0 81
  269.07068 15.0 15
  269.10645 319.0 319
  269.12827 19.0 19
  270.09613 33.0 33
  270.11829 161.0 161
  271.08475 10.0 10
  271.10822 79.0 79
  271.12485 331.0 331
  271.15323 7.0 7
  271.65192 6.0 6
  272.10403 8.0 8
  272.12439 82.0 82
  272.67709 7.0 7
  273.10571 6.0 6
  273.13159 62.0 62
  273.1441 89.0 89
//