ACCESSION: MSBNK-RIKEN-PR300653
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$SPLASH: splash10-014l-2910000000-c2ed89c5b428f49a6dc0
PK$NUM_PEAK: 140
PK$PEAK: m/z int. rel.int.
  65.03917 14.0 14
  77.03919 369.0 369
  77.0674 19.0 19
  78.02913 12.0 12
  78.04547 18.0 18
  79.05571 218.0 218
  79.16148 12.0 12
  80.0556 12.0 12
  81.43887 14.0 14
  89.03918 121.0 121
  90.0416 16.0 16
  90.53975 14.0 14
  91.01141 20.0 20
  91.04017 18.0 18
  91.04403 44.0 44
  91.05428 370.0 370
  91.81328 14.0 14
  92.05058 69.0 69
  92.06075 57.0 57
  93.05429 16.0 16
  101.04118 12.0 12
  102.04807 20.0 20
  103.0313 19.0 19
  103.05032 18.0 18
  103.057 61.0 61
  103.12354 12.0 12
  104.04958 36.0 36
  105.03989 20.0 20
  105.04834 22.0 22
  105.05489 35.0 35
  106.04689 25.0 25
  106.06142 168.0 168
  106.06735 292.0 292
  107.0686 49.0 49
  107.07318 18.0 18
  115.041 22.0 22
  115.05365 210.0 210
  115.30133 16.0 16
  116.04957 1000.0 999
  116.96764 12.0 12
  116.98494 16.0 16
  117.05293 121.0 121
  117.07016 12.0 12
  117.07674 46.0 46
  117.24416 16.0 16
  118.06081 56.0 56
  118.06884 54.0 54
  118.94154 14.0 14
  120.03947 35.0 35
  120.04663 14.0 14
  120.07382 24.0 24
  127.05624 95.0 95
  128.04071 27.0 27
  128.04999 87.0 87
  128.06004 33.0 33
  128.58269 12.0 12
  129.05313 25.0 25
  129.06401 42.0 42
  129.07297 18.0 18
  130.04884 14.0 14
  130.06595 50.0 50
  131.06111 20.0 20
  131.07498 18.0 18
  132.03719 17.0 17
  132.04652 144.0 144
  133.04924 14.0 14
  134.06122 407.0 407
  135.0546 12.0 12
  135.06413 12.0 12
  135.82872 14.0 14
  141.05392 40.0 40
  142.06075 26.0 26
  142.07211 21.0 21
  142.81282 13.0 13
  143.06302 49.0 49
  143.07347 112.0 112
  144.04805 15.0 15
  144.05789 13.0 13
  144.06526 16.0 16
  144.08258 640.0 639
  144.55817 15.0 15
  145.03323 14.0 14
  145.05244 12.0 12
  145.07765 16.0 16
  145.08392 40.0 40
  153.04279 17.0 17
  154.06505 286.0 286
  155.06052 79.0 79
  155.07207 12.0 12
  156.06897 48.0 48
  157.07147 33.0 33
  157.09366 21.0 21
  161.05945 34.0 34
  161.07155 145.0 145
  162.07254 22.0 22
  167.05783 29.0 29
  169.07306 40.0 40
  170.07683 24.0 24
  171.09048 138.0 138
  174.07947 19.0 19
  184.06801 13.0 13
  197.07124 12.0 12
  205.08379 30.0 30
  215.0732 14.0 14
  215.08586 37.0 37
  217.07666 12.0 12
  217.08742 37.0 37
  218.0786 26.0 26
  218.09088 16.0 16
  228.07817 12.0 12
  230.08107 16.0 16
  232.10738 51.0 51
  241.09012 12.0 12
  243.09073 76.0 76
  246.08582 16.0 16
  246.1066 20.0 20
  256.10095 14.0 14
  258.05661 18.0 18
  258.09863 97.0 97
  259.0863 14.0 14
  259.11115 90.0 90
  260.08142 20.0 20
  260.09406 32.0 32
  270.10144 35.0 35
  271.08389 14.0 14
  272.07648 23.0 23
  285.0993 18.0 18
  286.06573 23.0 23
  286.08984 12.0 12
  286.10556 45.0 45
  286.54767 12.0 12
  287.0838 12.0 12
  287.09961 22.0 22
  287.10849 15.0 15
  287.37869 12.0 12
  288.10779 42.0 42
  289.125 18.0 18
  303.18518 20.0 20
  304.12976 47.0 47
  304.14825 80.0 80
//