ACCESSION: MSBNK-Washington_State_Univ-BML00295
RECORD_TITLE: Karanjin; LC-ESI-QTOF; MS2; CE 20 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 1.324

CH$NAME: Karanjin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₈H₁₂O₄
CH$EXACT_MASS: 292.073559
CH$SMILES: COC1=C(OC2=C(C1=O)C=CC3=C2C=CO3)C4=CC=CC=C4
CH$IUPAC: InChI=1S/C18H12O4/c1-20-18-15(19)13-7-8-14-12(9-10-21-14)17(13)22-16(18)11-5-3-2-4-6-11/h2-10H,1H3
CH$LINK: CAS 521-88-0
CH$LINK: CHEMSPIDER 90925
CH$LINK: PUBCHEM CID:100633
CH$LINK: INCHIKEY LKPQNZRGGNOPPU-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID20200106

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 9.770
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 278
MS$FOCUSED_ION: PRECURSOR_M/Z 293.0809
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004l-0090000000-9b07f8cc5230db626a2f
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  194.0717 38 41
  221.0498 22 24
  221.0617 39 42
  249.0499 23 25
  250.0683 69 74
  277.0501 512 552
  277.0917 33 36
  278.0553 926 999
  278.0956 38 41
  278.1157 26 28
  278.1275 34 37
  293.0788 922 995
//