ACCESSION: MSBNK-Washington_State_Univ-BML00149
RECORD_TITLE: Luteolin-7-glucoside; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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 5.612
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 285
MS$FOCUSED_ION: PRECURSOR_M/Z 447.0933
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0019-0090000000-0c95adaac5b2f30f4985
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  103.6185 50 18
  107.0128 33 12
  116.1986 47 16
  119.034 24 8
  133.031 42 15
  147.5337 25 9
  149.991 48 17
  151.0033 155 54
  151.0322 29 10
  172.9781 23 8
  175.036 22 8
  175.0557 22 8
  194.7266 43 15
  196.0549 22 8
  198.6422 22 8
  199.042 50 18
  201.0433 34 12
  203.6675 21 7
  203.8725 31 11
  216.0327 24 8
  227.0343 66 23
  255.0271 31 11
  255.0448 24 8
  256.0378 99 35
  283.0259 27 9
  284.0308 2225 779
  284.0722 81 28
  284.0894 48 17
  284.1076 32 11
  284.1888 27 9
  284.9496 25 9
  285.0393 2854 999
  285.0858 95 33
  285.1023 45 16
  285.1245 77 27
  285.1981 50 18
  285.3126 32 11
  285.3738 25 9
  285.4334 23 8
  285.6585 28 10
  286.2645 35 12
  286.7346 20 7
  297.0404 71 25
  330.9191 28 10
  357.8011 37 13
  360.4881 97 34
//