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MassBank Record: BML01850

Kaempferide; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-

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

ACCESSION: BML01850
RECORD_TITLE: Kaempferide; 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 1.190

CH$NAME: Kaempferide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C16H12O6
CH$EXACT_MASS: 300.063388
CH$SMILES: COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O
CH$IUPAC: InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3
CH$LINK: CAS 491-54-3
CH$LINK: CHEMSPIDER 4444985
CH$LINK: PUBCHEM CID:5281666
CH$LINK: INCHIKEY SQFSKOYWJBQGKQ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9034155

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 8.763
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 284
MS$FOCUSED_ION: PRECURSOR_M/Z 299.0561
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001j-0190000000-a2ea43e49a14ecee430e
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  107.0129 114 19
  109.911 76 13
  122.004 47 8
  122.9185 29 5
  133.9952 21 4
  136.8007 30 5
  149.9959 88 15
  151.0016 516 88
  151.0363 25 4
  151.959 30 5
  163.0032 43 7
  164.0119 69 12
  173.0057 86 15
  173.0313 24 4
  208.2566 47 8
  211.0454 43 7
  217.0016 200 34
  227.0371 41 7
  228.0434 22 4
  228.1301 26 4
  247.8312 27 5
  255.0372 59 10
  256.0435 78 13
  282.8523 35 6
  283.0189 67 11
  283.0372 43 7
  284.0316 5846 999
  284.084 308 53
  284.1024 83 14
  284.1205 57 10
  284.1448 69 12
  284.1865 86 15
  284.2416 48 8
  284.2663 36 6
  284.3424 20 3
  284.3727 45 8
  284.3925 20 3
  284.5398 31 5
  284.585 32 5
  284.6153 24 4
  284.6604 23 4
  284.6891 26 4
  284.7691 23 4
  284.7966 24 4
  284.8265 30 5
  284.9419 23 4
  285.0537 28 5
  285.2382 28 5
  285.4223 28 5
  286.2883 24 4
  299.0556 2973 508
//

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