ACCESSION: MSBNK-Fiocruz-FIO00431
RECORD_TITLE: Etoposide; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
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_20eV_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$LINK: PUBCHEM 4733
CH$LINK: INCHIKEY VJJPUSNTGOMMGY-MRVIYFEKSA-N

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 20 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_MODE 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$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 229.049500
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0190000000-ac64a57347a9295be5dc
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  185.059700 45531.000000 161
  186.062900 5115.000000 18
  229.049500 283377.000000 999
  230.052700 34583.000000 122
  231.054900 3342.000000 12
  247.059900 25148.000000 89
  248.063000 3123.000000 11
  383.112300 6638.000000 23
  435.128400 4457.000000 16
//