ACCESSION: MSBNK-Washington_State_Univ-BML01200
RECORD_TITLE: Daphnoretine Acetate; 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 1.101

CH$NAME: Daphnoretine Acetate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₁₄O₈
CH$EXACT_MASS: 394.068867
CH$SMILES: CC(=O)OC1=C(C=C2C=C(C(=O)OC2=C1)OC3=CC4=C(C=C3)C=CC(=O)O4)OC
CH$IUPAC: InChI=1S/C21H14O8/c1-11(22)26-18-10-16-13(7-17(18)25-2)8-19(21(24)29-16)27-14-5-3-12-4-6-20(23)28-15(12)9-14/h3-10H,1-2H3
CH$LINK: CHEMSPIDER 1065583
CH$LINK: PUBCHEM CID:1269245
CH$LINK: INCHIKEY JGZOXTSCOZGQNQ-UHFFFAOYSA-N

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 8.105
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 179
MS$FOCUSED_ION: PRECURSOR_M/Z 395.0762
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004j-0912000000-f60175184c82433a4416
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  146.0361 230 946
  149.0185 29 119
  150.0291 25 103
  151.0347 62 255
  164.0071 41 169
  164.0448 22 90
  165.0156 81 333
  177.0161 42 173
  179.0315 243 999
  191.0304 20 82
  193.0118 28 115
  208.0398 37 152
  253.0434 28 115
  281.0369 28 115
  282.0518 28 115
  310.0435 36 148
  310.0546 51 210
  337.0347 23 95
  338.0478 62 255
  353.065 55 226
//