ACCESSION: MSBNK-Washington_State_Univ-BML01719
RECORD_TITLE: Rubone; LC-ESI-QTOF; MS2; CE 20 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 1.382

CH$NAME: Rubone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₂₂O₇
CH$EXACT_MASS: 374.136553
CH$SMILES: COC1=CC(=C(C(=C1)OC)C(=O)C=CC2=CC(=C(C=C2OC)OC)OC)O
CH$IUPAC: InChI=1S/C20H22O7/c1-23-13-9-15(22)20(19(10-13)27-5)14(21)7-6-12-8-17(25-3)18(26-4)11-16(12)24-2/h6-11,22H,1-5H3
CH$LINK: CAS 73694-15-2
CH$LINK: CHEMSPIDER 4761004
CH$LINK: PUBCHEM CID:3899901
CH$LINK: INCHIKEY VHCQVGQULWFQTM-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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 10.184
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 181
MS$FOCUSED_ION: PRECURSOR_M/Z 375.1439
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-0940000000-bc8a8eea2cbc512d1ddf
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  166.0265 56 16
  167.0643 21 6
  178.0674 57 16
  181.0488 3472 999
  181.0854 120 35
  181.1215 27 8
  181.1401 31 9
  181.1727 32 9
  191.0298 80 23
  193.0892 20 6
  206.0563 519 149
  206.1047 27 8
  221.0803 1396 402
  221.1193 64 18
  221.1487 22 6
  357.1269 25 7
  375.1454 143 41
//