ACCESSION: MSBNK-Fiocruz-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$LINK: PUBCHEM 4733
CH$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 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_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$FOCUSED_ION: BASE_PEAK 185.060000
MS$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
//