MassBank Record: BML80647

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8-Methoxypsoralen; LC-APCI-QTOF; MS; POSITIVE

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

ACCESSION: BML80647
RECORD_TITLE: 8-Methoxypsoralen; 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 0.910

CH$NAME: 8-Methoxypsoralen
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H8O4
CH$EXACT_MASS: 216.04225900000000137879396788775920867919921875
CH$SMILES: COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2
CH$IUPAC: InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
CH$LINK: CAS 298-81-7
CH$LINK: CHEMSPIDER 3971
CH$LINK: COMPTOX DTXSID8020830
CH$LINK: INCHIKEY QXKHYNVANLEOEG-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:4114

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 6.713
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

PK$SPLASH: splash10-014i-0090000000-a1e9f7589de2e2631b48
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  217.0495765 34954935 999
//