ACCESSION: MSBNK-RIKEN-PR307878
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$SPLASH: splash10-0019-0209060000-b245d18f0945594d0956
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  95.00902 32.0 32
  97.02825 35.0 35
  113.0225 384.0 384
  127.03522 32.0 32
  127.04211 27.0 27
  131.03539 78.0 78
  142.02417 36.0 36
  145.04898 97.0 97
  201.04871 30.0 30
  205.07625 27.0 27
  252.0807 32.0 32
  256.02878 38.0 38
  267.07047 27.0 27
  292.07507 32.0 32
  293.06256 52.0 52
  307.05908 172.0 172
  307.09702 29.0 29
  311.11676 41.0 41
  322.06787 62.0 62
  322.0849 226.0 226
  322.11166 50.0 50
  323.07715 46.0 46
  323.099 32.0 32
  337.10468 153.0 153
  339.11008 32.0 32
  339.13208 38.0 38
  340.11642 38.0 38
  351.04535 70.0 70
  351.05612 36.0 36
  366.07706 27.0 27
  380.07959 46.0 46
  381.0849 274.0 274
  381.09766 728.0 727
  382.10608 27.0 27
  384.10422 62.0 62
  391.11127 27.0 27
  421.13229 30.0 30
  433.13727 30.0 30
  451.14294 29.0 29
  507.14789 32.0 32
  508.16116 30.0 30
  525.1676 40.0 40
  587.16223 480.0 480
  587.18103 1000.0 999
//