ACCESSION: MSBNK-RIKEN-PR300734
RECORD_TITLE: Cephaeline; 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$NAME: Cephaeline
CH$COMPOUND_CLASS: Emetine alkaloids
CH$FORMULA: C₂₈H₃₈N₂O₄
CH$EXACT_MASS: 466.622
CH$SMILES: CC[C@H]1CN2CCC3=CC(OC)=C(OC)C=C3[C@@H]2C[C@@H]1C[C@H]1NCCC2=CC(O)=C(OC)C=C12
CH$IUPAC: InChI=1S/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/t17-,20-,23+,24-/m0/s1
CH$LINK: INCHIKEY DTGZHCFJNDAHEN-OZEXIGSWSA-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 2.977767
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 467.2904342

PK$SPLASH: splash10-014i-0150900000-b3922cf5714c0e785530
PK$NUM_PEAK: 106
PK$PEAK: m/z int. rel.int.
  93.07197 25.0 25
  131.04939 12.0 12
  135.07396 12.0 12
  147.06841 9.0 9
  150.06322 13.0 13
  151.07283 10.0 10
  157.05937 10.0 10
  160.09155 9.0 9
  162.08569 11.0 11
  163.08809 10.0 10
  165.09183 17.0 17
  174.06612 12.0 12
  176.09381 11.0 11
  177.08746 10.0 10
  179.08916 11.0 11
  179.10667 36.0 36
  180.11078 31.0 31
  181.09843 25.0 25
  181.11302 10.0 10
  185.09541 9.0 9
  190.08913 28.0 28
  191.08864 9.0 9
  191.09908 24.0 24
  192.09413 12.0 12
  192.10358 32.0 32
  192.11263 10.0 10
  193.12596 32.0 32
  194.11769 28.0 28
  202.09651 30.0 30
  203.10286 11.0 11
  205.10686 10.0 10
  206.11188 40.0 40
  206.12787 11.0 11
  214.12221 12.0 12
  216.11385 24.0 24
  217.11919 13.0 13
  225.77654 10.0 10
  227.13803 19.0 19
  230.12357 16.0 16
  240.10385 9.0 9
  243.13976 13.0 13
  244.0995 17.0 17
  244.13142 39.0 39
  245.13235 9.0 9
  246.10725 13.0 13
  246.11774 9.0 9
  246.14302 60.0 60
  246.15401 168.0 168
  246.87267 9.0 9
  247.1548 9.0 9
  257.14517 33.0 33
  258.13538 9.0 9
  258.15179 20.0 20
  258.16525 12.0 12
  259.10904 11.0 11
  259.14273 20.0 20
  260.1449 29.0 29
  260.16455 61.0 61
  272.16205 83.0 83
  273.17017 85.0 85
  273.18005 60.0 60
  274.18057 140.0 140
  275.17612 29.0 29
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  282.94858 9.0 9
  283.05017 12.0 12
  285.16812 15.0 15
  286.19305 19.0 19
  288.19507 14.0 14
  290.34048 8.0 8
  298.16644 23.0 23
  298.18491 11.0 11
  298.19611 8.0 8
  298.34348 9.0 9
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  301.83063 25.0 25
  309.44122 13.0 13
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  420.19873 9.0 9
  422.19012 14.0 14
  422.23767 17.0 17
  426.27008 10.0 10
  435.26196 12.0 12
  437.24588 10.0 10
  450.24066 12.0 12
  450.27118 53.0 53
  451.25531 9.0 9
  451.2695 15.0 15
  452.22617 13.0 13
  463.00586 8.0 8
  465.2363 8.0 8
  465.25555 25.0 25
  465.27707 58.0 58
  465.29309 34.0 34
  465.50131 10.0 10
  466.22339 15.0 15
  466.26822 78.0 78
  466.30243 143.0 143
  466.87469 11.0 11
  466.93179 9.0 9
  467.16269 18.0 18
  467.27597 606.0 605
  467.29794 1000.0 999
  467.3399 9.0 9
//