MassBank Record: MSBNK-RIKEN-PR307876
ACCESSION: MSBNK-RIKEN-PR307876
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: splash10-0a4i-2529000000-1047d60537013c324da9
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
55.0202 58.0 58
83.01038 53.0 53
85.02879 301.0 301
95.00948 67.0 67
113.02268 488.0 488
115.03964 58.0 58
127.04031 266.0 266
138.02875 58.0 58
157.07079 70.0 70
179.07976 67.0 67
182.74889 99.0 99
184.05046 73.0 73
186.06621 70.0 70
207.0769 70.0 70
223.94881 70.0 70
237.05336 58.0 58
250.06158 58.0 58
252.0479 58.0 58
255.0274 61.0 61
279.07574 73.0 73
281.03894 53.0 53
307.05499 298.0 298
307.06741 1000.0 999
308.04935 58.0 58
308.06635 53.0 53
309.04333 61.0 61
309.07578 53.0 53
321.03973 67.0 67
322.84988 58.0 58
323.09293 58.0 58
351.05252 117.0 117
367.06949 105.0 105
382.10168 58.0 58
//