MassBank Record: FIO00434



 Etoposide; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00434
RECORD_TITLE: Etoposide; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
DATE: 2016.01.19 (Created 2013.03.13)
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CB195_Etoposide_pos_50eV_CB000069.txt

CH$NAME: Etoposide CH$COMPOUND_CLASS: Natural Product; Phenylpropanoids CH$FORMULA: C29H32O13 CH$EXACT_MASS: 588.18429 CH$SMILES: c(C(c(c7)cc(OC)c(O)c7OC)4)(c5)c(cc(O6)c5OC6)C(C(C43[H])([H])COC(=O)3)OC(O1)C(C(O)C(O2)([H])C1(COC(C)2)[H])O CH$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/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1 CH$LINK: CAS 33419-42-0 CH$LINK: CHEBI 4911 CH$LINK: KEGG C01576 CH$LINK: NIKKAJI J3.178J CH$LINK: PUBCHEM 4733
AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD CID AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: NEBULIZER 2.0 bar AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100% B in 10min AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min AC$CHROMATOGRAPHY: SOLVENT 0.1% formic acid in water (A) and methanol (B)
MS$FOCUSED_ION: BASE_PEAK 185.060000 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-002r-0950000000-4d3313053107615d463a PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 127.039500 2125.000000 10 173.060000 11524.000000 56 185.060000 207307.000000 999 186.063300 21486.000000 104 199.039200 10823.000000 52 217.049700 4174.000000 20 229.049800 132439.000000 638 230.053100 16834.000000 81 239.070400 2109.000000 10 247.060300 3780.000000 18 267.065400 2161.000000 10 //