ACCESSION: MSBNK-RIKEN-PR307888
RECORD_TITLE: Etoposide; 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$NAME: Etoposide
CH$COMPOUND_CLASS: Podophyllotoxins
CH$FORMULA: C₂₉H₃₂O₁₃
CH$EXACT_MASS: 588.562
CH$SMILES: COC1=CC(=CC(OC)=C1O)C1C2C(COC2=O)C(OC2OC3COC(C)OC3C(O)C2O)C2=CC3=C(OCO3)C=C12
CH$IUPAC: InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3
CH$LINK: INCHIKEY VJJPUSNTGOMMGY-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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 5.420317
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 633.18249395183

PK$SPLASH: splash10-01qi-0409000000-b8136f10695bb08485d6
PK$NUM_PEAK: 150
PK$PEAK: m/z int. rel.int.
  59.01087 12.0 12
  72.77838 12.0 12
  73.02773 14.0 14
  95.0157 18.0 18
  96.02184 16.0 16
  99.01184 39.0 39
  99.04257 12.0 12
  100.01427 12.0 12
  101.01953 14.0 14
  113.0238 1000.0 999
  113.05205 13.0 13
  114.0234 39.0 39
  114.02852 56.0 56
  117.41011 14.0 14
  119.04918 11.0 11
  119.21936 11.0 11
  125.02484 28.0 28
  127.03788 255.0 255
  127.04249 88.0 88
  128.0414 12.0 12
  128.0511 12.0 12
  131.03082 14.0 14
  138.02748 14.0 14
  139.0365 11.0 11
  141.05078 16.0 16
  142.02356 9.0 9
  142.03053 24.0 24
  143.02988 29.0 29
  145.04926 231.0 231
  146.05415 50.0 50
  153.0553 196.0 196
  155.06729 11.0 11
  156.32718 14.0 14
  157.04765 23.0 23
  157.0632 44.0 44
  161.04781 14.0 14
  162.04416 14.0 14
  168.28795 10.0 10
  185.06183 23.0 23
  186.06601 14.0 14
  187.0609 143.0 143
  188.06476 12.0 12
  190.17459 10.0 10
  204.05998 114.0 114
  204.06825 91.0 91
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  225.06171 10.0 10
  227.04111 11.0 11
  230.53889 12.0 12
  238.05054 10.0 10
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  243.05818 35.0 35
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  244.06685 12.0 12
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  296.10767 14.0 14
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  338.07309 12.0 12
  338.10638 142.0 142
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  382.09866 153.0 153
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  421.13507 57.0 57
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  422.15329 12.0 12
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  633.18433 361.0 361
//