ACCESSION: MSBNK-RIKEN-PR300638
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$SPLASH: splash10-016u-4910000000-ced17a65d24fb0a6e488
PK$NUM_PEAK: 120
PK$PEAK: m/z int. rel.int.
  65.03749 24.0 24
  65.04357 23.0 23
  67.04283 22.0 22
  76.63876 10.0 10
  77.00909 18.0 18
  77.04072 588.0 587
  78.04493 191.0 191
  79.05476 361.0 361
  79.58451 10.0 10
  80.05775 36.0 36
  81.31883 10.0 10
  89.03915 160.0 160
  91.02956 13.0 13
  91.04386 53.0 53
  91.05471 517.0 516
  92.0204 17.0 17
  92.03712 22.0 22
  92.05155 98.0 98
  92.06238 21.0 21
  101.02367 13.0 13
  102.03041 12.0 12
  103.05519 12.0 12
  104.04945 52.0 52
  105.03347 118.0 118
  105.05884 26.0 26
  106.06471 578.0 577
  106.48044 20.0 20
  107.05342 20.0 20
  107.06702 17.0 17
  107.07332 12.0 12
  115.04871 61.0 61
  115.05468 20.0 20
  116.05087 1000.0 999
  117.05044 194.0 194
  117.07129 72.0 72
  118.05466 50.0 50
  118.06827 160.0 160
  119.06181 17.0 17
  120.02478 16.0 16
  120.04247 56.0 56
  120.07233 24.0 24
  121.05112 12.0 12
  126.24545 12.0 12
  127.05045 32.0 32
  127.05828 25.0 25
  127.58248 13.0 13
  127.7326 18.0 18
  128.03548 22.0 22
  128.05086 101.0 101
  128.65709 12.0 12
  129.04039 17.0 17
  129.05191 12.0 12
  129.07056 20.0 20
  131.05933 17.0 17
  131.07362 36.0 36
  132.04507 39.0 39
  134.06073 354.0 354
  135.0674 33.0 33
  141.05228 17.0 17
  143.07315 154.0 154
  144.06148 23.0 23
  144.0807 269.0 269
  144.09482 29.0 29
  145.06517 15.0 15
  145.07892 18.0 18
  147.07054 15.0 15
  147.8904 11.0 11
  152.04922 15.0 15
  154.05023 17.0 17
  154.0643 187.0 187
  155.06493 52.0 52
  156.04967 21.0 21
  156.06696 54.0 54
  156.07695 11.0 11
  157.076 17.0 17
  161.06128 29.0 29
  161.07019 88.0 88
  167.06375 32.0 32
  167.08084 20.0 20
  168.06075 21.0 21
  170.08505 15.0 15
  171.09114 65.0 65
  172.09845 59.0 59
  179.0672 13.0 13
  188.07043 13.0 13
  201.90443 11.0 11
  202.06071 15.0 15
  202.07196 12.0 12
  204.08156 29.0 29
  207.09375 11.0 11
  214.07693 12.0 12
  216.08311 14.0 14
  217.09235 26.0 26
  218.05167 10.0 10
  218.08302 25.0 25
  219.08154 12.0 12
  231.09175 20.0 20
  231.10103 17.0 17
  232.08191 15.0 15
  232.10194 78.0 78
  233.11447 14.0 14
  243.10063 11.0 11
  245.07803 17.0 17
  246.1033 15.0 15
  255.08522 17.0 17
  256.08582 37.0 37
  257.0983 11.0 11
  257.11798 11.0 11
  258.09787 31.0 31
  259.05524 22.0 22
  264.52859 11.0 11
  271.08084 20.0 20
  271.10724 31.0 31
  272.12201 11.0 11
  275.11136 29.0 29
  285.09073 16.0 16
  285.13641 11.0 11
  286.10754 15.0 15
  287.10388 69.0 69
  289.57086 29.0 29
//