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MassBank Record: BML00476

Moroxydine; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+

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

ACCESSION: BML00476
RECORD_TITLE: Moroxydine; LC-ESI-QTOF; MS2; CE 20 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 0.053

CH$NAME: Moroxydine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H13N5O
CH$EXACT_MASS: 171.11201
CH$SMILES: C1COCCN1C(=N)N=C(N)N
CH$IUPAC: InChI=1S/C6H13N5O/c7-5(8)10-6(9)11-1-3-12-4-2-11/h1-4H2,(H5,7,8,9,10)
CH$LINK: CAS 3731-59-7
CH$LINK: CHEMSPIDER 64715
CH$LINK: PUBCHEM CID:71655
CH$LINK: INCHIKEY KJHOZAZQWVKILO-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3048526

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 0.391
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 113
MS$FOCUSED_ION: PRECURSOR_M/Z 172.1193
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-0900000000-6f3ad90ed45ff0426cb3
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  112.0337 23 12
  113.0416 22 11
  113.0702 1918 999
  113.1024 77 40
  113.1201 36 19
  113.1711 27 14
  130.096 472 246
  130.1183 24 13
  155.0914 270 141
  172.1181 340 177
  172.1545 26 14
//

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