ACCESSION: MSBNK-Washington_State_Univ-BML01205
RECORD_TITLE: Daphnoretine Acetate; LC-ESI-QTOF; MS2; CE 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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 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$SPLASH: splash10-0udi-0009000000-44591be6e1ee717a2678
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  117.8435 36 4
  119.9297 20 2
  122.1174 24 3
  140.5 36 4
  163.0082 41 5
  185.8336 34 4
  190.9949 51 6
  251.5014 29 3
  253.9327 30 3
  295.0906 36 4
  323.0506 42 5
  336.033 145 16
  350.4168 22 2
  351.0501 8959 999
  351.0947 50 6
  351.1132 200 22
  351.1345 23 3
  351.1661 105 12
  351.2228 91 10
  351.2482 28 3
  351.2728 58 6
  351.327 40 4
  351.3576 22 2
  351.4373 64 7
  351.4623 35 4
  351.488 28 3
  351.5193 27 3
  351.55 51 6
  351.6057 27 3
  351.633 46 5
  351.6805 26 3
  351.7421 46 5
  351.8813 29 3
  351.9469 51 6
  352.0196 40 4
  352.0457 45 5
  352.0876 21 2
  352.1307 26 3
  352.1593 33 4
  352.2681 30 3
  352.3481 21 2
  352.3861 36 4
  352.6003 32 4
  352.82 20 2
  373.6707 28 3
  387.1017 24 3
  401.7068 27 3
  453.1881 21 2
//