ACCESSION: MSBNK-RIKEN-PR300715
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$SPLASH: splash10-014i-0030900000-3e8127734e22f44034cb
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  95.07726 7.0 7
  104.05867 5.0 5
  131.05479 6.0 6
  151.08232 5.0 5
  158.11006 7.0 7
  160.08527 14.0 14
  163.06665 5.0 5
  163.08026 7.0 7
  165.07466 6.0 6
  165.10106 6.0 6
  176.09225 9.0 9
  177.07936 8.0 8
  177.09615 5.0 5
  179.1003 11.0 11
  180.10179 6.0 6
  185.90178 7.0 7
  189.09439 8.0 8
  190.08005 12.0 12
  190.08577 5.0 5
  192.10527 16.0 16
  199.14745 5.0 5
  202.10953 6.0 6
  203.10443 6.0 6
  205.10686 5.0 5
  205.1176 14.0 14
  206.10663 5.0 5
  211.10719 5.0 5
  214.11832 5.0 5
  220.13509 13.0 13
  229.10645 7.0 7
  231.05997 7.0 7
  244.12663 9.0 9
  246.1198 7.0 7
  246.13528 23.0 23
  246.15239 138.0 138
  247.15047 14.0 14
  247.16553 12.0 12
  248.15416 5.0 5
  249.16428 6.0 6
  254.1286 5.0 5
  256.14938 6.0 6
  257.09445 5.0 5
  258.15405 20.0 20
  259.15207 7.0 7
  259.16397 16.0 16
  260.15695 12.0 12
  262.16452 5.0 5
  270.14676 7.0 7
  270.18973 6.0 6
  272.15695 31.0 31
  272.17087 38.0 38
  273.15979 11.0 11
  273.17627 12.0 12
  274.16391 11.0 11
  274.18121 48.0 48
  274.19781 5.0 5
  285.16861 8.0 8
  301.19934 6.0 6
  302.73334 5.0 5
  303.20282 6.0 6
  379.14255 5.0 5
  379.20071 9.0 9
  422.23615 30.0 30
  435.22806 6.0 6
  439.25629 7.0 7
  439.27792 6.0 6
  449.2533 5.0 5
  450.18423 7.0 7
  450.25818 39.0 39
  450.28021 13.0 13
  451.25717 7.0 7
  451.26978 18.0 18
  465.26666 80.0 80
  465.29092 34.0 34
  466.28098 82.0 82
  466.30099 20.0 20
  466.99344 5.0 5
  467.20648 10.0 10
  467.2348 8.0 8
  467.29279 1000.0 999
  467.34879 5.0 5
//