ACCESSION: MSBNK-Washington_State_Univ-BML01619
RECORD_TITLE: Limocitrin; LC-ESI-QTOF; MS2; CE 10 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 1.072

CH$NAME: Limocitrin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₁₄O₈
CH$EXACT_MASS: 346.068867
CH$SMILES: COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC)O)O
CH$IUPAC: InChI=1S/C17H14O8/c1-23-11-5-7(3-4-8(11)18)15-14(22)13(21)12-9(19)6-10(20)16(24-2)17(12)25-15/h3-6,18-20,22H,1-2H3
CH$LINK: CAS 489-33-8
CH$LINK: CHEMSPIDER 4590163
CH$LINK: PUBCHEM CID:5489485
CH$LINK: INCHIKEY IBXCKSUZOFKGSB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID80197629

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 7.905
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 345
MS$FOCUSED_ION: PRECURSOR_M/Z 345.0616
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-0009000000-68df39c49592dae61826
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  104.5206 67 14
  109.0272 38 8
  144.0999 35 7
  149.0203 48 10
  151.5803 47 10
  167.0352 28 6
  175.0019 22 5
  195.9089 23 5
  205.9959 21 4
  213.5641 34 7
  217.0207 45 9
  239.9181 24 5
  243.0247 27 6
  285.0265 30 6
  285.044 32 7
  286.0207 21 4
  315.009 105 22
  329.0219 90 19
  330.037 2064 431
  330.0883 132 28
  330.1104 97 20
  330.1983 23 5
  330.4757 45 9
  330.973 20 4
  344.0515 70 15
  345.0605 4789 999
//