ACCESSION: MSBNK-Washington_State_Univ-BML00142
RECORD_TITLE: Luteolin-7-glucoside; 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 0.761

CH$NAME: Luteolin-7-glucoside
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₂₀O₁₁
CH$EXACT_MASS: 448.100561
CH$SMILES: C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1
CH$LINK: CAS 5373-11-5
CH$LINK: CHEMSPIDER 4453194
CH$LINK: PUBCHEM CID:5291488
CH$LINK: INCHIKEY PEFNSGRTCBGNAN-QNDFHXLGSA-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 NEGATIVE
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 5.612
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 447
MS$FOCUSED_ION: PRECURSOR_M/Z 447.0933
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000b-0090800000-c99e8cabe22d3ca5cc32
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  106.1401 20 6
  112.2768 28 9
  127.2041 44 14
  133.0273 23 7
  133.0371 44 14
  170.6014 29 9
  176.8272 20 6
  209.1888 22 7
  227.0387 23 7
  244.0797 26 8
  255.03 46 14
  265.0236 33 10
  273.52 21 7
  283.0214 62 19
  284.0292 394 123
  285.0396 2413 755
  285.0983 130 41
  285.1493 22 7
  285.2022 35 11
  285.4314 25 8
  285.6132 23 7
  285.7664 26 8
  285.7956 29 9
  285.9215 24 8
  285.9491 33 10
  287.276 24 8
  296.0387 49 15
  327.0523 72 23
  427.9876 51 16
  430.115 20 6
  430.6091 41 13
  446.0899 43 13
  447.0905 3193 999
//