MassBank Record: BML80007

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(-)-N-Formylcytisine; LC-APCI-QTOF; MS; POSITIVE

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

ACCESSION: BML80007
RECORD_TITLE: (-)-N-Formylcytisine; LC-APCI-QTOF; MS; POSITIVE
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 0.387

CH$NAME: (-)-N-Formylcytisine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H14N2O2
CH$EXACT_MASS: 218.10552799999999251667759381234645843505859375
CH$SMILES: C1[C@H]2CN(C[C@@H]1C3=CC=CC(=O)N3C2)C=O
CH$IUPAC: InChI=1S/C12H14N2O2/c15-8-13-5-9-4-10(7-13)11-2-1-3-12(16)14(11)6-9/h1-3,8-10H,4-7H2/t9-,10+/m0/s1
CH$LINK: CAS 53007-06-0
CH$LINK: CHEMSPIDER 156343
CH$LINK: COMPTOX DTXSID00967487
CH$LINK: INCHIKEY PCYQRXYBKKZUSR-VHSXEESVSA-N
CH$LINK: PUBCHEM CID:179619

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-APCI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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 2.849
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

PK$SPLASH: splash10-014i-0090000000-6a5fab7ec4093c0ec70b
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  219.1127765 5514852 999
//