ACCESSION: MSBNK-Washington_State_Univ-BML01728
RECORD_TITLE: Rubone; 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 1.382

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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 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$SPLASH: splash10-001i-0900000000-a5c1a80bb9a0a3b2d977
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  107.0503 92 80
  110.0363 62 54
  111.0466 28 24
  121.0246 42 36
  123.0405 24 21
  125.0572 30 26
  135.0418 41 36
  136.0471 26 23
  137.0206 39 34
  138.031 121 105
  151.0381 51 44
  151.0753 32 28
  163.0398 105 91
  166.0255 215 187
  178.0621 112 97
  181.0487 1151 999
  181.0831 28 24
  181.0911 28 24
  191.0335 161 140
  191.0436 25 22
  206.0558 94 82
//