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MassBank Record: BML00426

Brucine; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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
//

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