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MassBank Record: BML00525

Etoposide; LC-ESI-QTOF; MS2; CE 10 ev; [M+H]+

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

ACCESSION: BML00525
RECORD_TITLE: Etoposide; LC-ESI-QTOF; MS2; CE 10 ev; [M+H]+
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.968

CH$NAME: Etoposide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C29H32O13
CH$EXACT_MASS: 588.184291
CH$SMILES: CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O
CH$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$LINK: CAS 33419-42-0
CH$LINK: CHEMSPIDER 5042552
CH$LINK: PUBCHEM CID:3310
CH$LINK: INCHIKEY VJJPUSNTGOMMGY-UHFFFAOYSA-N

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.135
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 229
MS$FOCUSED_ION: PRECURSOR_M/Z 589.1916
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0290000000-0006104f31287c1709a4
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  127.0359 21 13
  145.0423 23 15
  171.0639 23 15
  185.0567 324 205
  189.0741 25 16
  217.0414 21 13
  229.0473 1577 999
  229.0906 53 34
  229.1094 20 13
  229.1508 25 16
  247.0566 135 86
  383.1234 30 19
  384.0967 21 13
  435.1227 26 16
  511.2197 24 15
  588.1776 27 17
  589.1896 27 17
//

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