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MassBank Record: BML00660

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

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

ACCESSION: BML00660
RECORD_TITLE: Strychnine; 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 0.456

CH$NAME: Strychnine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C21H22N2O2
CH$EXACT_MASS: 334.168128
CH$SMILES: C1CN2CC3=CCOC4CC(=O)N5C6C4C3CC2C61C7=CC=CC=C75
CH$IUPAC: InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2
CH$LINK: CAS 57-24-9
CH$LINK: CHEMSPIDER 5113
CH$LINK: PUBCHEM CID:5304
CH$LINK: INCHIKEY QMGVPVSNSZLJIA-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 3.361
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 184
MS$FOCUSED_ION: PRECURSOR_M/Z 335.1754
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-0922000000-0ae488e1f6d8a3f790e0
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  130.0612 26 101
  144.0801 48 187
  156.0807 95 371
  168.086 21 82
  180.0771 21 82
  181.0737 20 78
  184.0727 256 999
  194.0949 51 199
  198.086 26 101
  207.0994 21 82
  220.0733 33 129
  222.0891 58 226
  235.1343 24 94
  264.0996 34 133
  335.174 139 542
//

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