ACCESSION: MSBNK-Washington_State_Univ-BML00304
RECORD_TITLE: Karanjin; LC-ESI-QTOF; MS2; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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$FOCUSED_ION: BASE_PEAK 277
MS$FOCUSED_ION: PRECURSOR_M/Z 293.0809
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0290000000-9ea9f956c0874fa63f08
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  105.033 42 40
  117.033 35 34
  144.02 49 47
  145.0256 46 44
  160.015 58 56
  165.0656 125 120
  165.074 36 35
  166.0745 38 37
  177.0714 32 31
  193.0637 21 20
  194.0733 33 32
  205.0629 29 28
  221.0553 255 246
  249.055 220 212
  250.0607 59 57
  277.0505 1037 999
  277.093 70 67
  277.122 23 22
//