MassBank Record: MSBNK-Washington_State_Univ-BML00525
ACCESSION: MSBNK-Washington_State_Univ-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
//