MassBank Record: MSBNK-Washington_State_Univ-BML00412
ACCESSION: MSBNK-Washington_State_Univ-BML00412
RECORD_TITLE: Brucine; 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 0.540
CH$NAME: Brucine
CH$NAME: (11S,18S,22S,1R,20R,21R)-4,5-dimethoxy-12-oxa-8,17-diazaheptacyclo[15.5.2.0<1, 18>.0<2,7>.0<8,22>.0<11,21>.0<15,20>]tetracosa-2,4,6,14-tetraen-9-one
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C23H26N2O4
CH$EXACT_MASS: 394.189257
CH$SMILES: COC1=C(C=C2C(=C1)C34CCN5C3CC6C7C4N2C(=O)CC7OCC=C6C5)OC
CH$IUPAC: InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3
CH$LINK: CAS
357-57-3
CH$LINK: CHEMSPIDER
191250
CH$LINK: PUBCHEM
CID:220520
CH$LINK: INCHIKEY
RRKTZKIUPZVBMF-UHFFFAOYSA-N
AC$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 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$CHROMATOGRAPHY: RETENTION_TIME 3.968
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 395
MS$FOCUSED_ION: PRECURSOR_M/Z 395.1966
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0002-0009000000-3d9aae359ecaed8eaf67
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
138.0913 37 11
139.0483 28 8
218.0841 26 8
244.1001 101 30
256.094 20 6
267.0816 21 6
272.0851 29 9
282.1149 32 10
324.1298 92 27
350.1342 48 14
367.1641 148 44
395.1963 3355 999
//
system version 2.2.8-SNAPSHOT