ACCESSION: MSBNK-Washington_State_Univ-BML01014
RECORD_TITLE: Primuliten; LC-ESI-QTOF; MS2; CE 10 ev; [M+H]+
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 1.268

CH$NAME: Primuliten
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₁₀O₃
CH$EXACT_MASS: 238.062994
CH$SMILES: C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=CC=C3O
CH$IUPAC: InChI=1S/C15H10O3/c16-11-7-4-8-13-15(11)12(17)9-14(18-13)10-5-2-1-3-6-10/h1-9,16H
CH$LINK: CAS 491-78-1
CH$LINK: CHEMSPIDER 61420
CH$LINK: PUBCHEM CID:68112
CH$LINK: INCHIKEY IYBLVRRCNVHZQJ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90197690

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
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 9.250
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 239
MS$FOCUSED_ION: PRECURSOR_M/Z 239.0703
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0090000000-b0ba7fa4db2858abee70
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  137.0242 61 23
  161.0087 61 23
  239.0695 2635 999
//