ACCESSION: MSBNK-Washington_State_Univ-BML00227
RECORD_TITLE: Daphnoretin; 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 1.011

CH$NAME: Daphnoretin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₉H₁₂O₇
CH$EXACT_MASS: 352.058303
CH$SMILES: COC1=C(C=C2C(=C1)C=C(C(=O)O2)OC3=CC4=C(C=C3)C=CC(=O)O4)O
CH$IUPAC: InChI=1S/C19H12O7/c1-23-16-6-11-7-17(19(22)26-15(11)9-13(16)20)24-12-4-2-10-3-5-18(21)25-14(10)8-12/h2-9,20H,1H3
CH$LINK: CAS 2034-69-7
CH$LINK: CHEMSPIDER 4444756
CH$LINK: PUBCHEM CID:5281406
CH$LINK: INCHIKEY JRHMMVBOTXEHGJ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID00174250

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 7.458
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 163
MS$FOCUSED_ION: PRECURSOR_M/Z 351.0510
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03di-0900000000-a5da3523acaf974ff099
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  107.0138 169 6
  119.0129 660 22
  135.008 3337 113
  147.0069 182 6
  161.0239 738 25
  163.0031 29385 999
  163.0391 947 32
  163.1218 461 16
  190.9973 3678 125
  207.0441 292 10
  235.0405 175 6
  252.0414 407 14
  263.0405 210 7
  279.0276 155 5
//