ACCESSION: MSBNK-RIKEN-PR307890
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$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 633.18249395183

PK$SPLASH: splash10-0a6r-1639000000-ea92fcbd46af09523641
PK$NUM_PEAK: 132
PK$PEAK: m/z int. rel.int.
  57.03447 23.0 23
  71.01271 40.0 40
  73.03388 15.0 15
  83.00801 37.0 37
  83.01476 28.0 28
  85.02851 305.0 305
  86.48508 19.0 19
  95.01241 29.0 29
  99.00505 22.0 22
  100.00945 18.0 18
  104.10206 15.0 15
  104.13558 20.0 20
  106.00432 17.0 17
  112.01553 21.0 21
  113.02293 525.0 524
  114.02601 82.0 82
  115.62796 17.0 17
  121.02697 103.0 103
  122.0314 18.0 18
  123.01029 51.0 51
  125.02429 33.0 33
  127.03948 722.0 721
  128.04257 18.0 18
  137.02831 15.0 15
  138.02646 66.0 66
  139.04082 14.0 14
  143.03516 14.0 14
  145.04897 147.0 147
  146.03032 26.0 26
  146.06007 17.0 17
  153.05272 31.0 31
  153.05969 52.0 52
  155.0585 15.0 15
  157.06497 74.0 74
  158.03944 19.0 19
  158.07068 14.0 14
  159.04375 21.0 21
  167.04921 15.0 15
  169.02811 29.0 29
  169.03407 19.0 19
  170.03325 16.0 16
  175.04282 19.0 19
  183.04593 17.0 17
  184.0985 21.0 21
  185.06097 50.0 50
  197.03952 19.0 19
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  199.04405 14.0 14
  215.03445 15.0 15
  221.05356 15.0 15
  221.10814 18.0 18
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  251.06465 47.0 47
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  267.05991 23.0 23
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  277.04807 55.0 55
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  279.06598 226.0 226
  280.06735 65.0 65
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  307.06021 1000.0 999
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  323.05084 17.0 17
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  324.11172 39.0 39
  325.07559 16.0 16
  332.0636 53.0 53
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  339.12164 18.0 18
  351.02151 18.0 18
  351.05194 502.0 501
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  352.84476 15.0 15
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  366.06882 60.0 60
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  381.08972 34.0 34
  387.08371 15.0 15
  409.06573 14.0 14
  590.87415 19.0 19
//