MassBank Record: MSBNK-Washington_State_Univ-BML00426
ACCESSION: MSBNK-Washington_State_Univ-BML00426
RECORD_TITLE: Brucine; 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 0.540
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 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$CHROMATOGRAPHY: RETENTION_TIME 3.968
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 244
MS$FOCUSED_ION: PRECURSOR_M/Z 395.1966
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-01yo-0195000000-eae039134db6933f6076
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
108.0808 25 98
124.0736 27 106
158.0621 21 82
198.0496 43 168
213.0763 112 439
216.1008 73 286
228.0957 29 114
229.0736 136 533
244.0965 255 999
251.0895 27 106
254.1157 31 121
256.0957 47 184
263.0928 79 309
263.1145 24 94
267.0869 54 212
280.092 52 204
282.1129 77 302
294.1114 46 180
301.1063 24 94
306.1063 24 94
308.1189 27 106
317.1025 30 118
322.1326 39 153
324.121 176 690
324.1398 25 98
350.1372 35 137
351.1625 31 121
352.1397 25 98
367.1602 33 129
367.1752 38 149
379.167 25 98
395.1876 30 118
395.2 97 380
//
system version 2.2.8-SNAPSHOT