MassBank Record: MSBNK-Washington_State_Univ-BML00932
ACCESSION: MSBNK-Washington_State_Univ-BML00932
RECORD_TITLE: Canadine; LC-ESI-QTOF; MS2; CE 40 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 0.718
CH$NAME: Canadine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C20H21NO4
CH$EXACT_MASS: 339.147058
CH$SMILES: COC1=C(C2=C(CC3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)OC
CH$IUPAC: InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3
CH$LINK: CAS
522-97-4
CH$LINK: CHEMSPIDER
31709
CH$LINK: PUBCHEM
CID:34458
CH$LINK: INCHIKEY
VZTUIEROBZXUFA-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID5022724
AC$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 40 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$CHROMATOGRAPHY: RETENTION_TIME 5.273
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 176
MS$FOCUSED_ION: PRECURSOR_M/Z 340.1544
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-004i-0900000000-3534c40094334e877b54
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
118.0635 40 77
119.048 46 89
121.0595 34 66
135.0445 27 52
149.0596 68 131
150.0658 33 64
161.0463 20 39
176.0693 518 999
176.1055 31 60
//