ACCESSION: MSBNK-Fiocruz-FIO00430
RECORD_TITLE: Etoposide; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV
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_10eV_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 10 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$FOCUSED_ION: BASE_PEAK 229.049600
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004r-0090420000-e5d6bcd633116e0553a0
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  185.059600 3404.000000 18
  189.075800 1958.000000 11
  229.049600 184954.000000 999
  230.052800 21497.000000 116
  231.055200 2367.000000 13
  247.060100 13152.000000 71
  383.112800 9178.000000 50
  435.129000 88131.000000 476
  436.132300 16840.000000 91
  437.134700 3257.000000 18
  589.191800 38402.000000 207
  590.195200 10919.000000 59
  591.197600 2683.000000 14
//