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MassBank Record: BML80796

Aspidocarpine; LC-ESI-QTOF; MS; NEGATIVE

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

ACCESSION: BML80796
RECORD_TITLE: Aspidocarpine; LC-ESI-QTOF; MS; NEGATIVE
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 0.688

CH$NAME: Aspidocarpine
CH$NAME: 8-acetyl-12-ethyl-6-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.0<1,9>.0<2,7>.0<16,19>]nonadeca-2(7),3,5-triene
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C22H30N2O3
CH$EXACT_MASS: 370.225643
CH$SMILES: CCC12CCCN3C1C4(CC3)C(CC2)N(C5=C4C=CC(=C5O)OC)C(=O)C
CH$IUPAC: InChI=1S/C22H30N2O3/c1-4-21-9-5-12-23-13-11-22(20(21)23)15-6-7-16(27-3)19(26)18(15)24(14(2)25)17(22)8-10-21/h6-7,17,20,26H,4-5,8-13H2,1-3H3
CH$LINK: CHEMSPIDER 549443
CH$LINK: PUBCHEM CID:632854
CH$LINK: INCHIKEY CITPXCNSMZMNIW-UHFFFAOYSA-N

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 5.064
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

PK$SPLASH: splash10-014i-0009000000-808d7f84cbb1b3427886
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  369.2183235 19604 999
//

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