ACCESSION: MSBNK-Washington_State_Univ-BML82017
RECORD_TITLE: Psoralen; 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 0.856

CH$NAME: Psoralen
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₆O₃
CH$EXACT_MASS: 186.031694
CH$SMILES: C1=CC(=O)OC2=CC3=C(C=CO3)C=C21
CH$IUPAC: InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H
CH$LINK: CAS 66-97-7
CH$LINK: CHEMSPIDER 5964
CH$LINK: PUBCHEM CID:6199
CH$LINK: INCHIKEY ZCCUUQDIBDJBTK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID00216205

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 6.322
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

PK$SPLASH: splash10-000i-0900000000-cde23d70ccf82e65b990
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
187.0389765 16435804 999
//