MassBank Record: BML01215

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Daphnoretine Acetate; LC-ESI-QTOF; MS2; CE 40 ev; [M+CH3COOH-H]-

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

ACCESSION: BML01215
RECORD_TITLE: Daphnoretine Acetate; LC-ESI-QTOF; MS2; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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 8.123
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 191
MS$FOCUSED_ION: PRECURSOR_M/Z 453.0822
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-01p6-0913000000-98305fbfad61b4658858
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  135.0088 38 41
  163.0032 743 798
  163.0491 28 30
  190.9966 930 999
  191.0338 25 27
  191.0518 26 28
  193.9839 32 34
  206.0176 58 62
  251.0251 20 21
  252.0418 124 133
  252.0587 27 29
  279.0365 21 23
  308.0316 42 45
  318.0264 26 28
  336.0243 590 634
  336.0692 54 58
  351.0449 55 59
  408.2148 23 25
//