ACCESSION: MSBNK-RIKEN-PR307874
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$SPLASH: splash10-03di-0509000000-a72d229be0413ed54cc6
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  85.02483 89.0 89
  113.02492 1000.0 999
  114.02492 89.0 89
  127.04077 135.0 135
  142.02489 124.0 124
  145.04492 222.0 222
  145.05511 173.0 173
  153.05835 115.0 115
  157.07063 144.0 144
  185.05469 107.0 107
  187.06273 52.0 52
  204.06509 69.0 69
  205.06696 58.0 58
  233.06229 66.0 66
  296.10873 75.0 75
  297.10104 52.0 52
  305.08142 133.0 133
  307.06522 147.0 147
  307.08878 141.0 141
  311.12766 231.0 231
  316.09387 61.0 61
  321.08405 110.0 110
  322.06314 81.0 81
  322.07806 326.0 326
  322.09399 66.0 66
  324.1001 110.0 110
  325.08606 55.0 55
  327.08319 61.0 61
  336.05737 58.0 58
  337.06754 72.0 72
  337.11008 300.0 300
  337.12643 69.0 69
  338.10309 61.0 61
  338.11612 58.0 58
  339.12186 52.0 52
  339.14136 69.0 69
  339.21429 66.0 66
  340.12494 61.0 61
  351.05164 75.0 75
  352.05521 75.0 75
  352.09045 72.0 72
  353.07681 58.0 58
  354.0994 63.0 63
  366.06277 95.0 95
  366.08182 167.0 167
  367.07492 55.0 55
  369.05963 55.0 55
  381.09656 213.0 213
  382.08752 86.0 86
  382.09955 61.0 61
  441.11456 69.0 69
  467.14603 72.0 72
  492.15839 63.0 63
//