ACCESSION: MSBNK-RIKEN-PR307884
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$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 587.17701464783

PK$SPLASH: splash10-0019-0419060000-4303badf5bcfcb679440
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  71.00858 43.0 43
  100.01511 68.0 68
  109.02875 45.0 45
  113.01911 187.0 187
  114.02531 47.0 47
  115.04042 79.0 79
  143.03555 50.0 50
  145.04977 95.0 95
  146.05055 41.0 41
  153.05373 92.0 92
  186.0584 70.0 70
  197.04218 56.0 56
  204.06366 65.0 65
  243.06351 41.0 41
  280.15167 52.0 52
  292.073 88.0 88
  307.05435 234.0 234
  322.07999 180.0 180
  323.09091 45.0 45
  323.10187 52.0 52
  337.10956 266.0 266
  351.0574 61.0 61
  381.09763 773.0 772
  382.10068 41.0 41
  383.09351 43.0 43
  384.10306 41.0 41
  406.10614 41.0 41
  587.17627 1000.0 999
  587.20288 158.0 158
//