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MassBank Record: BML01860

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

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

ACCESSION: BML01860
RECORD_TITLE: Kaempferide; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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 8.763
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 107
MS$FOCUSED_ION: PRECURSOR_M/Z 299.0561
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0pc0-0930000000-7f0eb2e35a23d80bbe81
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  104.027 143 126
  107.015 1133 999
  107.0511 24 21
  108.0224 313 276
  119.0117 59 52
  120.0164 49 43
  120.0253 64 56
  121.9839 29 26
  121.9991 107 94
  130.0437 22 19
  132.0213 450 397
  135.0066 117 103
  136.0184 94 83
  143.0528 31 27
  149.9963 49 43
  151.0024 1098 968
  151.0377 21 19
  151.0488 27 24
  151.1093 21 19
  155.0458 22 19
  156.9798 39 34
  159.0517 27 24
  163.0036 404 356
  163.0664 23 20
  164.0106 404 356
  182.0385 24 21
  183.0418 86 76
  184.0498 100 88
  185.0189 41 36
  199.0301 80 71
  199.0435 54 48
  200.0572 31 27
  207.2767 36 32
  210.0309 49 43
  211.0295 84 74
  211.0482 30 26
  212.0489 38 34
  214.0402 21 19
  227.0321 264 233
  227.0489 46 41
  227.0794 27 24
  229.3812 24 21
  232.4593 24 21
  239.0465 38 34
  240.035 66 58
  244.6378 21 19
  255.0278 237 209
  256.0383 35 31
  283.0227 162 143
  284.03 411 362
  284.0604 68 60
  285.044 22 19
//

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