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MassBank Record: BML00082

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

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

ACCESSION: BML00082
RECORD_TITLE: Aspidocarpine; 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 0.689

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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$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 5.032
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 124
MS$FOCUSED_ION: PRECURSOR_M/Z 371.2329
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00dl-0922000000-bf84ae3e80ea23c5f43b
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  124.1112 240 999
  130.0639 26 108
  138.1281 28 117
  146.0557 31 129
  152.0689 51 212
  152.1399 29 121
  158.0562 25 104
  161.0417 24 100
  161.1222 32 133
  162.1256 24 100
  164.1443 54 225
  166.0857 26 108
  175.067 38 158
  176.0691 130 541
  178.0838 24 100
  189.078 27 112
  190.0859 175 728
  190.1601 70 291
  194.0771 27 112
  202.0868 22 92
  204.1003 32 133
  208.0987 22 92
  218.1117 32 133
  218.125 21 87
  228.1015 25 104
  240.1017 21 87
  242.1179 36 150
  243.1318 23 96
  254.1196 21 87
  272.1621 24 100
  284.1628 55 229
  314.1927 27 112
  329.2206 59 246
  371.2236 42 175
  371.231 171 712
//

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