MassBank Record: BML80880

Home Search Record Index

Cantharidin; LC-ESI-QTOF; MS; POSITIVE

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

ACCESSION: BML80880
RECORD_TITLE: Cantharidin; LC-ESI-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 0.511

CH$NAME: Cantharidin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H12O4
CH$EXACT_MASS: 196.073559
CH$SMILES: CC12C3CCC(C1(C(=O)OC2=O)C)O3
CH$IUPAC: InChI=1S/C10H12O4/c1-9-5-3-4-6(13-5)10(9,2)8(12)14-7(9)11/h5-6H,3-4H2,1-2H3
CH$LINK: CAS 56-25-7
CH$LINK: CHEMSPIDER 2449
CH$LINK: PUBCHEM CID:2545
CH$LINK: INCHIKEY DHZBEENLJMYSHQ-UHFFFAOYSA-N

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-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 3.745
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

PK$SPLASH: splash10-0002-0900000000-552639c82dafdb9025b3
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  197.0808765 196288 999
//