ACCESSION: MSBNK-RIKEN-PR308817
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: Annotation level-1

CH$NAME: Evodiamine
CH$COMPOUND_CLASS: Carbolines
CH$FORMULA: C₁₉H₁₇N₃O
CH$EXACT_MASS: 303.365
CH$SMILES: CN1C2N(CCC3=C2NC2=C3C=CC=C2)C(=O)C2=C1C=CC=C2
CH$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
CH$LINK: INCHIKEY TXDUTHBFYKGSAH-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 NEGATIVE
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 7.77
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 302.12989

PK$SPLASH: splash10-0gb9-0903000000-4b390eb6609c0da253bc
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  65.75981 21.0 1
  65.84793 39.0 2
  74.67931 20.0 1
  88.53555 20.0 1
  91.61527 38.0 2
  96.34466 19.0 1
  99.51479 22.0 1
  100.89481 27.0 2
  102.4795 18.0 1
  108.1392 21.0 1
  114.87858 29.0 2
  116.05025 256.0 16
  117.05288 60.0 4
  129.89319 23.0 1
  140.05321 48.0 3
  142.0659 2547.0 158
  143.06497 92.0 6
  143.07101 146.0 9
  144.05959 27.0 2
  144.34932 19.0 1
  144.74806 38.0 2
  145.03416 27.0 2
  145.74564 20.0 1
  146.0417 21.0 1
  149.0757 20.0 1
  151.97052 24.0 1
  154.05136 181.0 11
  155.06174 19.0 1
  155.94769 24.0 1
  159.05096 19.0 1
  167.05669 97.0 6
  167.16287 22.0 1
  168.05864 20.0 1
  168.07018 41.0 3
  168.26474 29.0 2
  169.07651 16124.0 999
  169.34312 29.0 2
  170.07967 1821.0 113
  171.08092 43.0 3
  173.73615 33.0 2
  175.30496 27.0 2
  187.39888 43.0 3
  210.43846 31.0 2
  221.72179 26.0 2
  258.2764 20.0 1
  274.1312 47.0 3
  274.15067 18.0 1
  298.19217 19.0 1
  300.21521 33.0 2
  301.40356 20.0 1
  302.12891 9613.0 596
//