ACCESSION: MSBNK-RIKEN-PR310644
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: Annotation level-1

CH$NAME: Emetine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₉H₄₀N₂O₄
CH$EXACT_MASS: 480.649
CH$SMILES: CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC
CH$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 3.41
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 481.30608

PK$SPLASH: splash10-001i-0130900000-14072cb9e69967005ae3
PK$NUM_PEAK: 125
PK$PEAK: m/z int. rel.int.
  68.05539 39.0 6
  86.10171 21.0 3
  115.05468 21.0 3
  132.7941 25.0 4
  141.06505 77.0 11
  143.04767 17.0 3
  144.67322 18.0 3
  147.06732 24.0 4
  151.05968 33.0 5
  159.07263 20.0 3
  160.07809 19.0 3
  160.08571 24.0 4
  161.09021 34.0 5
  162.09073 29.0 4
  164.07384 41.0 6
  164.09335 25.0 4
  165.08885 53.0 8
  165.09778 21.0 3
  174.08595 24.0 4
  177.08397 147.0 22
  177.09377 115.0 17
  178.08766 18.0 3
  178.09534 36.0 5
  179.09918 27.0 4
  179.10577 69.0 10
  186.09531 18.0 3
  189.09641 79.0 12
  189.286 26.0 4
  190.07927 17.0 3
  191.09589 66.0 10
  191.10684 101.0 15
  191.11621 24.0 4
  192.105 369.0 55
  192.32881 17.0 3
  193.10104 23.0 3
  194.1165 20.0 3
  194.13522 21.0 3
  195.12517 39.0 6
  202.10684 20.0 3
  203.10553 107.0 16
  204.10297 46.0 7
  205.09831 20.0 3
  205.11104 118.0 17
  206.10753 67.0 10
  206.11969 67.0 10
  208.13063 32.0 5
  213.13007 28.0 4
  219.13292 44.0 7
  226.14426 40.0 6
  227.09633 17.0 3
  229.11043 18.0 3
  230.11536 38.0 6
  240.14645 55.0 8
  243.12704 19.0 3
  244.13635 58.0 9
  246.03261 21.0 3
  246.15102 884.0 131
  247.14436 101.0 15
  247.15555 40.0 6
  247.16711 36.0 5
  248.15227 23.0 3
  256.13446 21.0 3
  258.1416 28.0 4
  259.17804 39.0 6
  270.09677 38.0 6
  270.14825 24.0 4
  270.15695 29.0 4
  271.14725 21.0 3
  272.15894 303.0 45
  272.17477 105.0 16
  273.15942 114.0 17
  274.18051 698.0 103
  275.19794 61.0 9
  279.52402 17.0 3
  280.23978 17.0 3
  280.29807 20.0 3
  282.16125 30.0 4
  283.1705 25.0 4
  284.17554 30.0 4
  286.16928 54.0 8
  286.18991 26.0 4
  287.86459 30.0 4
  288.19031 23.0 3
  291.44449 17.0 3
  300.19705 106.0 16
  304.13925 41.0 6
  306.05035 24.0 4
  395.23969 45.0 7
  404.23822 17.0 3
  420.27914 22.0 3
  421.19922 25.0 4
  434.24527 58.0 9
  435.90393 20.0 3
  436.2168 36.0 5
  436.25598 100.0 15
  437.25385 26.0 4
  439.20868 17.0 3
  446.23087 25.0 4
  447.23865 46.0 7
  448.23654 26.0 4
  449.28568 30.0 4
  452.29337 36.0 5
  453.28699 27.0 4
  455.80539 41.0 6
  464.27264 384.0 57
  464.29706 66.0 10
  465.02704 24.0 4
  465.23767 27.0 4
  465.2562 69.0 10
  465.27634 66.0 10
  465.302 66.0 10
  465.78522 32.0 5
  466.25259 35.0 5
  466.28064 92.0 14
  479.28806 238.0 35
  479.30972 33.0 5
  479.79205 20.0 3
  480.28812 132.0 20
  480.96848 32.0 5
  481.08517 26.0 4
  481.12442 18.0 3
  481.17081 19.0 3
  481.2063 22.0 3
  481.25583 109.0 16
  481.30795 6749.0 999
//