ACCESSION: MSBNK-Washington_State_Univ-BML01051
RECORD_TITLE: Rhein; 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 1.164

CH$NAME: Rhein
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₈O₆
CH$EXACT_MASS: 284.032088
CH$SMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2=O)C(=O)O)O
CH$IUPAC: InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21)
CH$LINK: CAS 478-43-3
CH$LINK: CHEMSPIDER 9762
CH$LINK: PUBCHEM CID:10168
CH$LINK: INCHIKEY FCDLCPWAQCPTKC-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4026000

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 8.552
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 183
MS$FOCUSED_ION: PRECURSOR_M/Z 283.0248
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-0920000000-0b0038f124d8c1494117
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  127.0523 35 9
  137.0383 116 31
  139.0557 81 22
  154.0383 120 32
  155.0399 26 7
  155.05 159 43
  165.0345 336 91
  167.0528 240 65
  182.037 366 99
  183.0444 3700 999
  183.0742 38 10
  183.1121 37 10
  183.1341 20 5
  183.1475 34 9
  183.1696 46 12
  183.1913 22 6
  183.2315 22 6
  183.4946 22 6
  193.0325 35 9
  201.0663 21 6
  209.019 24 6
  210.0328 151 41
  211.0386 1016 274
  211.0836 42 11
  239.0334 186 50
//