MassBank Record: MSBNK-Washington_State_Univ-BML00799
ACCESSION: MSBNK-Washington_State_Univ-BML00799
RECORD_TITLE: Oxoglaucine; LC-ESI-QTOF; MS2; CE 20 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 1.249
CH$NAME: Oxoglaucine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C20H17NO5
CH$EXACT_MASS: 351.110673
CH$SMILES: COC1=C(C2=C3C(=C1)C=CN=C3C(=O)C4=CC(=C(C=C42)OC)OC)OC
CH$IUPAC: InChI=1S/C20H17NO5/c1-23-13-8-11-12(9-14(13)24-2)19(22)18-16-10(5-6-21-18)7-15(25-3)20(26-4)17(11)16/h5-9H,1-4H3
CH$LINK: CAS
5574-24-3
CH$LINK: CHEMSPIDER
88148
CH$LINK: PUBCHEM
CID:97662
CH$LINK: INCHIKEY
ZYKCETVKVRJFGD-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID20204285
AC$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 20 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$CHROMATOGRAPHY: RETENTION_TIME 9.152
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 352
MS$FOCUSED_ION: PRECURSOR_M/Z 352.1180
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0zfr-0009000000-c229f91fdc41a639f32c
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
235.0638 46 25
276.0687 21 12
293.0601 55 30
294.0791 47 26
306.0744 1378 763
306.1256 63 35
306.1537 27 15
308.0814 30 17
308.1035 52 29
322.0671 375 208
336.079 54 30
337.091 430 238
337.1131 36 20
337.9312 25 14
352.1145 1805 999
//