MassBank Record: MSBNK-RIKEN-PR310647
ACCESSION: MSBNK-RIKEN-PR310647
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: Alkaloids
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.4
AC$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$FOCUSED_ION: PRECURSOR_M/Z 589.19157
PK$SPLASH: splash10-004r-0390010000-a71823a2c3e2bc4177e3
PK$NUM_PEAK: 132
PK$PEAK: m/z int. rel.int.
97.02409 17.0 2
99.04733 56.0 6
122.42252 26.0 3
127.03815 43.0 4
128.04402 36.0 4
143.03522 36.0 4
143.07022 18.0 2
144.06113 50.0 5
145.04686 36.0 4
147.05733 19.0 2
150.10544 17.0 2
154.05354 63.0 6
154.06496 25.0 3
155.07225 43.0 4
167.06874 31.0 3
167.0791 32.0 3
171.0631 39.0 4
173.06149 377.0 38
174.05939 25.0 3
174.06783 22.0 2
184.1866 34.0 3
185.05917 3816.0 388
186.05917 205.0 21
186.06798 155.0 16
186.18317 17.0 2
189.00679 20.0 2
189.07288 17.0 2
189.08707 23.0 2
191.41827 19.0 2
199.0323 82.0 8
199.04924 25.0 3
201.04976 58.0 6
205.60268 24.0 2
216.95154 31.0 3
217.04778 145.0 15
217.05814 59.0 6
228.04651 20.0 2
228.98364 26.0 3
229.02495 54.0 5
229.05074 9830.0 999
229.11821 64.0 7
229.28604 24.0 2
229.6143 17.0 2
229.98224 24.0 2
230.05409 1745.0 177
230.24104 17.0 2
231.04724 107.0 11
231.05876 108.0 11
232.10649 20.0 2
232.18274 17.0 2
232.72124 24.0 2
232.76237 18.0 2
233.49454 19.0 2
238.16083 20.0 2
238.98567 22.0 2
239.05219 26.0 3
239.07812 23.0 2
239.21072 27.0 3
246.06758 18.0 2
247.03804 84.0 9
247.06351 934.0 95
248.04498 24.0 2
248.0616 126.0 13
249.05867 44.0 4
249.08768 18.0 2
250.05682 20.0 2
250.98706 21.0 2
251.06383 30.0 3
259.06076 20.0 2
267.07053 109.0 11
269.72202 18.0 2
272.06528 19.0 2
275.06052 27.0 3
275.07141 97.0 10
275.09106 17.0 2
279.07324 24.0 2
287.05084 27.0 3
290.59372 17.0 2
293.08615 28.0 3
298.09525 38.0 4
299.08621 41.0 4
305.08136 18.0 2
307.05908 26.0 3
315.05518 18.0 2
319.10095 21.0 2
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323.08624 53.0 5
332.05997 17.0 2
335.15881 20.0 2
336.0592 21.0 2
337.08929 28.0 3
337.10007 28.0 3
337.1145 18.0 2
342.19031 18.0 2
346.20251 33.0 3
349.06815 23.0 2
350.08832 48.0 5
354.10745 28.0 3
355.07776 43.0 4
356.12061 33.0 3
365.10577 106.0 11
367.09125 42.0 4
369.0928 36.0 4
381.08948 17.0 2
382.05975 26.0 3
383.08698 54.0 5
383.11057 454.0 46
383.12531 95.0 10
384.11472 100.0 10
384.13766 51.0 5
385.13287 25.0 3
385.64322 20.0 2
435.09653 49.0 5
435.12613 1121.0 114
435.89139 17.0 2
436.12274 196.0 20
436.15561 21.0 2
437.13171 36.0 4
438.15036 19.0 2
438.70892 32.0 3
448.88086 17.0 2
505.90823 24.0 2
529.11664 26.0 3
533.15814 28.0 3
571.17981 63.0 6
588.14484 25.0 3
588.172 365.0 37
588.19135 152.0 15
588.32556 29.0 3
589.09283 25.0 3
589.14075 23.0 2
589.19208 1558.0 158
//