ACCESSION: MSBNK-RIKEN-PR307887
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$SPLASH: splash10-0239-0409000000-6d112fece0ada2a3869e
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  85.02628 123.0 123
  99.01019 63.0 63
  101.02306 49.0 49
  111.00967 71.0 71
  113.01738 79.0 79
  113.02505 527.0 526
  114.02216 55.0 55
  121.02425 128.0 128
  124.01491 55.0 55
  127.03957 246.0 246
  138.02748 55.0 55
  138.03372 57.0 57
  145.0519 197.0 197
  153.05002 134.0 134
  153.05754 189.0 189
  197.01456 107.0 107
  229.05818 74.0 74
  275.07974 74.0 74
  279.12888 71.0 71
  280.06845 63.0 63
  305.0835 57.0 57
  307.05762 109.0 109
  307.07056 117.0 117
  307.10406 49.0 49
  308.05118 68.0 68
  308.06293 71.0 71
  322.08594 1000.0 999
  323.08203 112.0 112
  323.09952 123.0 123
  324.07303 68.0 68
  324.09744 52.0 52
  324.84692 60.0 60
  337.06516 60.0 60
  337.10513 598.0 597
  339.10532 112.0 112
  340.11035 52.0 52
  351.04535 49.0 49
  351.0914 57.0 57
  359.09778 126.0 126
  366.07101 295.0 295
  367.08618 77.0 77
  369.078 55.0 55
  381.09558 388.0 388
  382.10327 216.0 216
  383.08994 90.0 90
  393.09448 49.0 49
  395.11032 60.0 60
  397.11783 107.0 107
  406.11646 79.0 79
  421.11578 87.0 87
  423.33673 71.0 71
//