MassBank Record: BML01210

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Daphnoretine Acetate; LC-ESI-QTOF; MS2; CE 20 ev; [M+CH3COOH-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML01210
RECORD_TITLE: Daphnoretine Acetate; LC-ESI-QTOF; MS2; CE 20 ev; [M+CH3COOH-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 NEGATIVE
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 8.123
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 351
MS$FOCUSED_ION: PRECURSOR_M/Z 453.0822
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-0udi-0009000000-917c19e2e647edb56d50
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  123.1986 24 8
  147.584 43 14
  163.0015 57 18
  183.9298 28 9
  190.9975 139 45
  201.9489 30 10
  206.0287 26 8
  242.012 23 7
  279.0639 21 7
  295.056 27 9
  308.0364 59 19
  323.0595 26 8
  336.0239 769 248
  336.0453 32 10
  336.0798 55 18
  350.9929 23 7
  351.05 3092 999
  351.1139 74 24
  351.1466 70 23
  351.187 27 9
  351.2259 44 14
  351.3619 23 7
  351.4878 29 9
  351.5208 22 7
  351.5548 21 7
  351.5874 22 7
  351.6284 20 6
  351.6936 25 8
  351.8518 20 6
  351.926 27 9
  351.9878 25 8
  352.0398 20 6
  364.5261 23 7
//