ACCESSION: MSBNK-Washington_State_Univ-BML00286
RECORD_TITLE: Karanjin; 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 1.324

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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 9.770
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 293
MS$FOCUSED_ION: PRECURSOR_M/Z 293.0809
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-0090000000-db6c5f184e85e76b2450
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  221.064 45 24
  250.058 30 16
  277.0468 89 48
  278.0583 208 112
  293.0797 1859 999
//