ACCESSION: MSBNK-RIKEN-PR300456
RECORD_TITLE: Emetine; 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$NAME: Emetine
CH$COMPOUND_CLASS: Emetine alkaloids
CH$FORMULA: C₂₉H₄₀N₂O₄
CH$EXACT_MASS: 480.649
CH$SMILES: CC[C@H]1CN2CCC3=CC(OC)=C(OC)C=C3[C@@H]2C[C@@H]1C[C@H]1NCCC2=CC(OC)=C(OC)C=C12
CH$IUPAC: InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1
CH$LINK: INCHIKEY AUVVAXYIELKVAI-CKBKHPSWSA-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 3.412183
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 481.3060842

PK$SPLASH: splash10-001i-0130900000-89772e445fa2ea8b7c7e
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  162.0932 8.0 8
  165.09459 27.0 27
  179.10762 8.0 8
  190.0808 8.0 8
  191.10689 17.0 17
  192.09604 10.0 10
  192.10448 33.0 33
  194.11002 6.0 6
  194.12128 16.0 16
  201.091 6.0 6
  204.09972 8.0 8
  205.10933 8.0 8
  206.11215 7.0 7
  228.10683 6.0 6
  230.11966 5.0 5
  240.13658 7.0 7
  244.13458 12.0 12
  246.14946 163.0 163
  247.15477 15.0 15
  256.13339 5.0 5
  258.14539 10.0 10
  258.16541 7.0 7
  270.14752 7.0 7
  272.16739 28.0 28
  274.16266 8.0 8
  274.17722 37.0 37
  274.1907 16.0 16
  275.18225 18.0 18
  276.11218 6.0 6
  300.17212 6.0 6
  355.1153 6.0 6
  422.23688 6.0 6
  436.24469 5.0 5
  448.26242 7.0 7
  464.27045 13.0 13
  464.2822 8.0 8
  465.28732 26.0 26
  479.2807 10.0 10
  479.29636 15.0 15
  480.30029 9.0 9
  481.2204 6.0 6
  481.26334 17.0 17
  481.30542 1000.0 999
//