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MassBank Record: BML80680

Achillin; LC-ESI-QTOF; MS; POSITIVE

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

ACCESSION: BML80680
RECORD_TITLE: Achillin; 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 0.984

CH$NAME: Achillin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H18O3
CH$EXACT_MASS: 246.125594
CH$SMILES: CC1C2CCC(=C3C(C2OC1=O)C(=CC3=O)C)C
CH$IUPAC: InChI=1S/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-10,13-14H,4-5H2,1-3H3
CH$LINK: CAS 5956-04-7
CH$LINK: CHEMSPIDER 256958
CH$LINK: PUBCHEM CID:291264
CH$LINK: INCHIKEY BJPSSVHNEGMBDQ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID70974966

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 7.261
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

PK$SPLASH: splash10-0002-0090000000-81dfeddb4e4b8da8eccc
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  247.1328765 126536 999
  269.114818 25219 199
//

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