MassBank Record: MSBNK-Washington_State_Univ-BML00868
ACCESSION: MSBNK-Washington_State_Univ-BML00868
RECORD_TITLE: Podophyllotoxin; 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 0.992
CH$NAME: Podophyllotoxin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C22H22O8
CH$EXACT_MASS: 414.131468
CH$SMILES: COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)O
CH$IUPAC: InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3
CH$LINK: CAS
518-28-5
CH$LINK: CHEMSPIDER
4699
CH$LINK: PUBCHEM
CID:4865
CH$LINK: INCHIKEY
YJGVMLPVUAXIQN-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 7.276
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 247
MS$FOCUSED_ION: PRECURSOR_M/Z 415.1388
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0002-0097100000-1e6b1a2b4b21c9ccfad2
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
185.0547 28 111
185.0637 23 91
219.0595 60 238
229.0454 131 519
247.0563 252 999
282.0809 41 163
313.1045 94 373
336.0025 44 174
351.127 24 95
397.122 235 932
397.1729 25 99
414.1248 55 218
415.1348 29 115
//