MassBank Record: BML82440

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5-methoxypodophyllotoxin; LC-ESI-QTOF; MS; POSITIVE

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML82440
RECORD_TITLE: 5-methoxypodophyllotoxin; LC-ESI-QTOF; MS; POSITIVE
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 1.075

CH$NAME: 5-methoxypodophyllotoxin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C23H24O9
CH$EXACT_MASS: 444.142032
CH$SMILES: COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](C4=C(C5=C(C=C24)OCO5)OC)O
CH$IUPAC: InChI=1S/C23H24O9/c1-26-13-5-10(6-14(27-2)20(13)28-3)16-11-7-15-21(32-9-31-15)22(29-4)18(11)19(24)12-8-30-23(25)17(12)16/h5-7,12,16-17,19,24H,8-9H2,1-4H3/t12-,16+,17-,19+/m0/s1
CH$LINK: CAS 128443-52-7
CH$LINK: CHEMSPIDER 2299755
CH$LINK: PUBCHEM CID:3035544
CH$LINK: INCHIKEY PDQAOYGENRRPQO-UXDKQJBESA-N
CH$LINK: COMPTOX DTXSID00155903

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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 8.079
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

PK$SPLASH: splash10-014j-0000900000-631a72ea7f4e790ba1bc
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  445.149308 240231 753
  467.13125 318903 999
//