ACCESSION: MSBNK-RIKEN-PR308746
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: Annotation level-1

CH$NAME: Etoposide
CH$COMPOUND_CLASS: Lignols
CH$FORMULA: C₂₉H₃₂O₁₃
CH$EXACT_MASS: 588.562
CH$SMILES: COC1=CC(=CC(OC)=C1O)C1C2C(COC2=O)C(OC2OC3COC(C)OC3C(O)C2O)C2=C1C=C1OCOC1=C2
CH$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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 5.42
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 587.17701

PK$SPLASH: splash10-000i-0419070000-34bc16f4311377181fe4
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  83.01537 22.0 44
  95.0109 23.0 47
  113.02304 145.0 293
  114.02547 20.0 40
  127.03976 68.0 138
  131.02977 23.0 47
  145.04742 69.0 140
  145.05479 29.0 59
  153.05344 39.0 79
  157.06554 20.0 40
  187.06204 86.0 174
  205.06532 58.0 117
  261.0423 24.0 49
  262.04556 24.0 49
  292.06958 28.0 57
  305.07236 24.0 49
  307.05573 58.0 117
  307.09747 23.0 47
  313.7052 20.0 40
  322.07764 111.0 224
  322.09406 44.0 89
  322.6738 28.0 57
  322.88864 21.0 42
  329.98871 24.0 49
  337.08658 40.0 81
  337.10779 123.0 249
  337.134 28.0 57
  338.1106 39.0 79
  339.12833 61.0 123
  341.12659 18.0 36
  346.12015 25.0 51
  351.06094 22.0 44
  379.11838 19.0 38
  381.0957 205.0 415
  382.09967 23.0 47
  398.12808 21.0 42
  421.1348 25.0 51
  483.15576 18.0 36
  587.04315 20.0 40
  587.17145 494.0 999
  587.19238 237.0 479
  587.22778 18.0 36
//