ACCESSION: MSBNK-RIKEN-PR300619
RECORD_TITLE: Evodiamine; 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$NAME: Evodiamine
CH$COMPOUND_CLASS: Beta carbolines
CH$FORMULA: C₁₉H₁₇N₃O
CH$EXACT_MASS: 303.365
CH$SMILES: CN1[C@H]2N(CCC3=C2NC2=CC=CC=C32)C(=O)C2=CC=CC=C12
CH$IUPAC: InChI=1S/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3/t18-/m0/s1
CH$LINK: INCHIKEY TXDUTHBFYKGSAH-SFHVURJKSA-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 7.771133
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 304.1444386

PK$SPLASH: splash10-00mo-3910000000-e16839a457250dea243d
PK$NUM_PEAK: 128
PK$PEAK: m/z int. rel.int.
  52.0283 12.0 12
  65.04475 19.0 19
  74.81695 12.0 12
  77.0397 553.0 552
  77.25906 14.0 14
  78.03843 32.0 32
  78.04537 98.0 98
  78.05137 27.0 27
  78.08064 14.0 14
  78.71408 12.0 12
  79.03636 12.0 12
  79.05602 334.0 334
  80.00531 14.0 14
  80.05201 51.0 51
  80.0587 19.0 19
  89.0383 78.0 78
  89.45682 14.0 14
  90.03262 19.0 19
  91.04385 132.0 132
  91.05427 637.0 636
  91.0704 12.0 12
  92.05316 14.0 14
  92.06698 13.0 13
  95.78037 17.0 17
  97.85522 25.0 25
  102.04417 13.0 13
  103.05897 32.0 32
  104.04687 75.0 75
  104.05917 12.0 12
  105.03017 18.0 18
  105.03879 49.0 49
  106.03472 35.0 35
  106.05435 12.0 12
  106.06581 464.0 464
  107.06528 12.0 12
  107.07307 24.0 24
  115.04414 23.0 23
  115.05287 132.0 132
  115.058 87.0 87
  116.05161 1000.0 999
  117.04642 31.0 31
  117.05424 32.0 32
  117.062 78.0 78
  117.07307 63.0 63
  118.06186 67.0 67
  118.06628 126.0 126
  119.02986 14.0 14
  119.06726 15.0 15
  120.0427 12.0 12
  120.07757 14.0 14
  120.13918 12.0 12
  121.04936 12.0 12
  122.04877 23.0 23
  126.04647 14.0 14
  127.05227 98.0 98
  127.05963 67.0 67
  128.05495 107.0 107
  128.06174 49.0 49
  129.05318 59.0 59
  130.05907 54.0 54
  130.06549 44.0 44
  130.07272 14.0 14
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  133.05249 17.0 17
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  134.05998 326.0 326
  134.85062 12.0 12
  140.04816 28.0 28
  141.05836 20.0 20
  143.0732 195.0 195
  144.07709 203.0 203
  144.086 105.0 105
  144.09351 43.0 43
  146.05713 32.0 32
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  154.06815 184.0 184
  155.0573 13.0 13
  156.0424 16.0 16
  156.07069 107.0 107
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  165.06429 14.0 14
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  171.09573 273.0 273
  172.09489 60.0 60
  180.07373 16.0 16
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  217.06593 21.0 21
  217.07829 19.0 19
  217.09903 21.0 21
  218.0918 14.0 14
  229.08044 12.0 12
  231.09489 19.0 19
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  245.09081 14.0 14
  245.10672 12.0 12
  246.07571 19.0 19
  255.10234 14.0 14
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  258.10431 41.0 41
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  261.08499 23.0 23
  270.08743 21.0 21
  270.11249 21.0 21
  271.08609 12.0 12
  285.0918 12.0 12
  287.09299 75.0 75
  287.108 49.0 49
  292.22153 14.0 14
//