ACCESSION: MSBNK-RIKEN-PR300020
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$SPLASH: splash10-0a59-0090000000-8ee5f8f9607cea4ae622
PK$NUM_PEAK: 175
PK$PEAK: m/z int. rel.int.
  77.03109 8.0 8
  89.04394 6.0 6
  98.52268 8.0 8
  101.03899 8.0 8
  102.03236 6.0 6
  114.03896 8.0 8
  115.05218 43.0 43
  115.05746 16.0 16
  116.04954 10.0 10
  127.03912 6.0 6
  127.05299 29.0 29
  128.04518 29.0 29
  128.05676 10.0 10
  137.58702 5.0 5
  140.01329 10.0 10
  140.03514 8.0 8
  140.04683 77.0 77
  140.06094 9.0 9
  141.01956 7.0 7
  141.03893 11.0 11
  141.05153 17.0 17
  141.06131 6.0 6
  143.07205 7.0 7
  150.03357 8.0 8
  152.05811 14.0 14
  153.0443 8.0 8
  154.05205 16.0 16
  154.06113 6.0 6
  155.0636 15.0 15
  159.38593 5.0 5
  164.04105 5.0 5
  164.04749 10.0 10
  166.05125 13.0 13
  166.07233 5.0 5
  167.04768 5.0 5
  167.06044 46.0 46
  167.06946 23.0 23
  167.08032 8.0 8
  168.06889 22.0 22
  169.07227 14.0 14
  170.08131 8.0 8
  176.04424 10.0 10
  176.07185 12.0 12
  177.0502 17.0 17
  178.04782 15.0 15
  178.07021 27.0 27
  179.04951 7.0 7
  179.06329 35.0 35
  179.08711 7.0 7
  180.06311 11.0 11
  181.06938 9.0 9
  181.07874 29.0 29
  182.07143 18.0 18
  182.08205 22.0 22
  182.09897 6.0 6
  182.95187 6.0 6
  183.06322 13.0 13
  183.07652 7.0 7
  183.31737 5.0 5
  189.07474 6.0 6
  189.08255 8.0 8
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  191.0724 32.0 32
  192.06348 8.0 8
  193.0742 12.0 12
  193.0831 19.0 19
  200.05139 7.0 7
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  203.05872 15.0 15
  203.06895 36.0 36
  204.05888 12.0 12
  204.07916 50.0 50
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  205.08342 68.0 68
  205.09564 13.0 13
  205.11121 6.0 6
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  206.06924 24.0 24
  206.08487 216.0 216
  206.20987 5.0 5
  207.07806 32.0 32
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  208.08485 7.0 7
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  216.05344 14.0 14
  216.07463 49.0 49
  216.08498 13.0 13
  217.07741 121.0 121
  217.092 38.0 38
  217.13196 9.0 9
  218.0659 32.0 32
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  218.10878 10.0 10
  219.09436 83.0 83
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  227.0602 6.0 6
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  229.04779 7.0 7
  229.07724 334.0 334
  230.02574 9.0 9
  230.04948 18.0 18
  230.08284 930.0 929
  230.26526 5.0 5
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  231.06139 9.0 9
  231.07858 90.0 90
  231.0918 254.0 254
  231.14545 6.0 6
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  232.09848 147.0 147
  233.09776 10.0 10
  240.08635 13.0 13
  241.08031 24.0 24
  241.09373 6.0 6
  242.05545 7.0 7
  242.08191 176.0 176
  243.0522 13.0 13
  243.06892 36.0 36
  243.09196 621.0 620
  244.0717 24.0 24
  244.09763 215.0 215
  245.05078 5.0 5
  245.06662 28.0 28
  245.10812 434.0 434
  246.06244 5.0 5
  246.1086 122.0 122
  246.12788 31.0 31
  246.14476 8.0 8
  247.12061 24.0 24
  250.30438 6.0 6
  253.09305 9.0 9
  254.08582 11.0 11
  255.09167 196.0 196
  255.79906 5.0 5
  256.07224 17.0 17
  256.09882 1000.0 999
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  257.1062 759.0 758
  258.09805 28.0 28
  258.1106 116.0 116
  259.07581 5.0 5
  259.11053 20.0 20
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  266.1077 7.0 7
  267.09451 17.0 17
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  268.07779 9.0 9
  268.09784 49.0 49
  268.11282 14.0 14
  269.03546 5.0 5
  269.04446 7.0 7
  269.10596 346.0 346
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  270.1044 91.0 91
  270.12225 50.0 50
  271.09937 38.0 38
  271.12134 325.0 325
  271.19272 10.0 10
  272.11377 50.0 50
  272.12589 70.0 70
  272.13794 45.0 45
  273.11575 16.0 16
  273.13989 143.0 143
//