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MassBank Record: PR307882

Etoposide; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR307882
RECORD_TITLE: Etoposide; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
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$SPLASH: splash10-0bvi-3869000000-f02646b6cc19c09174c6
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  85.02451 84.0 84
  85.02951 140.0 140
  95.00854 112.0 112
  95.01476 340.0 340
  96.01704 126.0 126
  99.00426 191.0 191
  113.02303 721.0 720
  113.02656 298.0 298
  115.03867 112.0 112
  116.65092 98.0 98
  121.02656 200.0 200
  123.01118 112.0 112
  127.0329 200.0 200
  127.03838 256.0 256
  127.04565 121.0 121
  129.04237 121.0 121
  138.02655 116.0 116
  145.04442 126.0 126
  154.0592 88.0 88
  180.13324 98.0 98
  222.07742 84.0 84
  233.06088 121.0 121
  237.05893 130.0 130
  250.08365 98.0 98
  260.05081 126.0 126
  261.05264 153.0 153
  263.04578 130.0 130
  263.0759 88.0 88
  265.07956 88.0 88
  275.03552 84.0 84
  277.05789 88.0 88
  279.06137 628.0 627
  280.06995 107.0 107
  281.07242 102.0 102
  294.03845 84.0 84
  305.0484 93.0 93
  306.05792 93.0 93
  307.0575 1000.0 999
  307.06955 526.0 525
  309.06857 112.0 112
  309.08099 116.0 116
  310.13568 140.0 140
  323.07715 93.0 93
  351.05313 484.0 484
  352.05338 209.0 209
//

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