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MassBank Record: BML00151

Luteolin; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML00151
RECORD_TITLE: Luteolin; 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 0.968

CH$NAME: Luteolin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H10O6
CH$EXACT_MASS: 286.047738
CH$SMILES: C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O
CH$IUPAC: InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
CH$LINK: CAS 491-70-3
CH$LINK: CHEMSPIDER 4444102
CH$LINK: PUBCHEM CID:5280445
CH$LINK: INCHIKEY IQPNAANSBPBGFQ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4074988

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 7.144
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 133
MS$FOCUSED_ION: PRECURSOR_M/Z 285.0404
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-0900000000-2ca1121832520dd96a2c
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  104.0275 54 7
  105.0346 294 39
  107.0136 1047 139
  115.0166 40 5
  115.0544 42 6
  117.0331 81 11
  121.029 351 47
  132.021 636 84
  133.0291 7520 999
  133.0632 123 16
  133.0804 108 14
  133.112 41 5
  133.1366 113 15
  143.0474 66 9
  145.0314 134 18
  146.0388 52 7
  147.0475 71 9
  149.0251 321 43
  151.0026 516 69
  167.0507 56 7
  169.0283 66 9
  171.0424 57 8
  173.0258 93 12
  174.0296 78 10
  175.0402 571 76
  182.036 80 11
  183.0574 45 6
  185.0553 64 9
  187.04 70 9
  195.0467 54 7
  197.0227 76 10
  198.0341 176 23
  199.038 263 35
  201.0197 223 30
  211.0378 77 10
  214.0221 54 7
  215.0341 76 10
  217.0487 62 8
  223.0412 50 7
  229.0493 39 5
  239.0378 60 8
  242.0196 50 7
  255.032 42 6
  256.0379 49 7
  285.04 121 16
//

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