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MassBank Record: BML82122

Ryscinic Acid; LC-APCI-QTOF; MS; POSITIVE

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

ACCESSION: BML82122
RECORD_TITLE: Ryscinic Acid; 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 0.189

CH$NAME: Ryscinic Acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H6N2O2
CH$EXACT_MASS: 150.042927
CH$SMILES: CN1C=CC(=C(C1=O)C#N)O
CH$IUPAC: InChI=1S/C7H6N2O2/c1-9-3-2-6(10)5(4-8)7(9)11/h2-3,10H,1H3
CH$LINK: CAS 520-78-5
CH$LINK: CHEMSPIDER 310684
CH$LINK: PUBCHEM CID:54686421
CH$LINK: INCHIKEY JOTXKBDAQVLFAX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID00715783

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 1.393
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

PK$SPLASH: splash10-0udi-0900000000-d72d6fb82f5cc61dd6f3
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  151.0501765 328934 999
//

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